Cas no 4546-95-6 (1H-triazole-4,5-dicarboxylic acid)

1H-Triazole-4,5-dicarboxylic acid is a heterocyclic compound featuring a triazole core with two carboxylic acid functional groups at the 4- and 5-positions. This structure imparts versatility in coordination chemistry and organic synthesis, serving as a valuable building block for metal-organic frameworks (MOFs), ligands, and pharmaceutical intermediates. Its bifunctional carboxyl groups enable chelation with metal ions, enhancing applications in catalysis and material science. The compound’s rigid triazole backbone contributes to thermal and chemical stability, making it suitable for high-performance polymer design. Additionally, its solubility in polar solvents facilitates straightforward functionalization, supporting its use in advanced research and industrial processes.
1H-triazole-4,5-dicarboxylic acid structure
4546-95-6 structure
Product Name:1H-triazole-4,5-dicarboxylic acid
CAS No:4546-95-6
MF:C4H3N3O4
MW:157.084320306778
MDL:MFCD00005246
CID:929937
PubChem ID:256341
Update Time:2025-11-02

1H-triazole-4,5-dicarboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 1,2,3-triazole-4,5-dicarboxylic acid
    • 1H-1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID
    • 1,2,3-thiazole-4,5-dicarboxylic acid
    • Triazole-4,5-dicarboxylic acid
    • 1,2,3-TRIAZOLE-4,5-DICARBOXYLICACID
    • 2h-1,2,3-triazole-4,5-dicarboxylic acid
    • 2H-triazole-4,5-dicarboxylic acid
    • NSC83126
    • 4,5-Dicarboxy-1,2,3-triazole
    • TZFOEYRGARRRGO-UHFFFAOYSA-N
    • KUC107934N
    • 1H-triazole-4,5-dicarboxylic acid
    • ZERO/005686
    • BBL000197
    • STK291559
    • SBB013585
    • FCH
    • DB-261048
    • 294853-04-6
    • AS-62906
    • CS-0018654
    • EU-0034470
    • MFCD00005246
    • W17754
    • CHEMBL324653
    • v-Triazole-4,5-dicarboxylic acid
    • SR-01000397580-1
    • 1H-1,2,3-Triazole-4,5-dicarboxylic acid #
    • AKOS004912690
    • SR-01000397580
    • KSC-20-108
    • SY247523
    • NSC-83126
    • 1,2,3-Triazole-4,5-dicarboxylic acid, 98%
    • AKOS005428469
    • SCHEMBL211857
    • 4546-95-6
    • YSWG086
    • SCHEMBL11029352
    • ALBB-033447
    • AE-562/42531775
    • MDL: MFCD00005246
    • Inchi: 1S/C4H3N3O4/c8-3(9)1-2(4(10)11)6-7-5-1/h(H,8,9)(H,10,11)(H,5,6,7)
    • InChI Key: TZFOEYRGARRRGO-UHFFFAOYSA-N
    • SMILES: OC(C1C(C(=O)O)=NNN=1)=O

Computed Properties

  • Exact Mass: 157.01200
  • Monoisotopic Mass: 157.01235559g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 174
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 4
  • XLogP3: -0.7
  • Topological Polar Surface Area: 116

Experimental Properties

  • Color/Form: Not determined
  • Melting Point: 200?°C (dec.)(lit.)
  • PSA: 116.17000
  • LogP: -0.79890
  • Solubility: Not determined

1H-triazole-4,5-dicarboxylic acid Security Information

  • WGK Germany:3
  • Hazard Category Code: 36/37/38
  • Safety Instruction: 26-37/39
  • Hazardous Material Identification: Xi
  • Risk Phrases:R36/37/38

1H-triazole-4,5-dicarboxylic acid Customs Data

  • HS CODE:2933990090
  • Customs Data:

    China Customs Code:

    2933990090

    Overview:

    2933990090. Other heterocyclic compounds containing only nitrogen heteroatoms. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to, Please indicate the appearance of Urotropine, 6- caprolactam please indicate the appearance, Signing date

    Summary:

    2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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1H-triazole-4,5-dicarboxylic acid Suppliers

Suzhou Senfeida Chemical Co., Ltd
Gold Member
Audited Supplier Audited Supplier
(CAS:4546-95-6)1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID
Order Number:sfd15162
Stock Status:in Stock
Quantity:200kg
Purity:99.9%
Pricing Information Last Updated:Friday, 19 July 2024 14:37
Price ($):discuss personally

Additional information on 1H-triazole-4,5-dicarboxylic acid

Comprehensive Guide to 1H-Triazole-4,5-dicarboxylic Acid (CAS No. 4546-95-6): Properties, Applications, and Market Insights

1H-Triazole-4,5-dicarboxylic acid (CAS No. 4546-95-6) is a versatile heterocyclic compound that has gained significant attention in pharmaceutical, agrochemical, and material science research. This triazole derivative features two carboxylic acid groups at the 4 and 5 positions, making it a valuable building block for various synthetic applications. The compound's molecular formula is C4H3N3O4, with a molecular weight of 157.09 g/mol.

The growing interest in 1H-triazole-4,5-dicarboxylic acid applications stems from its unique chemical properties. Researchers have identified this compound as a crucial intermediate in the synthesis of biologically active molecules, particularly in the development of novel antifungal agents and anticancer drugs. Its ability to form stable coordination complexes with metal ions also makes it valuable in coordination chemistry and material science applications.

Recent studies highlight the potential of 4546-95-6 compound in addressing current challenges in drug discovery. With the increasing demand for new antimicrobial compounds to combat drug-resistant pathogens, this triazole carboxylic acid derivative offers promising structural features that can be modified to enhance biological activity. The compound's hydrogen bonding capacity and metal chelating properties make it particularly interesting for designing enzyme inhibitors.

In material science, 1H-triazole-4,5-dicarboxylic acid synthesis has opened new possibilities for developing functional materials. The compound serves as a precursor for creating metal-organic frameworks (MOFs) with potential applications in gas storage, catalysis, and sensing technologies. Researchers are particularly excited about its role in developing porous materials for carbon capture applications, addressing current environmental concerns.

The physical properties of 1H-triazole-4,5-dicarboxylic acid contribute to its wide applicability. Typically appearing as a white to off-white crystalline powder, it demonstrates moderate solubility in water and polar organic solvents. The compound's thermal stability and pH-dependent solubility make it suitable for various industrial processes. These characteristics are crucial for researchers working on green chemistry approaches and sustainable synthesis methods.

Market analysis indicates growing demand for CAS 4546-95-6 across multiple sectors. The pharmaceutical industry remains the primary consumer, driven by the need for new drug scaffolds and bioactive intermediates. Additionally, the compound's applications in advanced materials and coordination polymers are creating new market opportunities. Suppliers are responding to this demand by improving triazole derivative production methods and scaling up manufacturing capabilities.

Quality control is paramount when working with 1H-triazole-4,5-dicarboxylic acid. Reputable suppliers typically provide the compound with ≥98% purity, verified by HPLC analysis and spectroscopic characterization. Proper storage conditions (typically 2-8°C in a dry environment) are essential to maintain the compound's stability and prevent degradation. Researchers should always verify the CAS number 4546-95-6 when sourcing this material to ensure they obtain the correct chemical entity.

Recent innovations in triazole-4,5-dicarboxylic acid chemistry have focused on developing more efficient synthetic routes. Traditional methods involving oxidative cleavage of benzene derivatives are being replaced by more sustainable approaches using catalytic processes and microwave-assisted synthesis. These advancements not only improve yields but also align with the growing emphasis on environmentally friendly synthesis in the chemical industry.

The safety profile of 1H-triazole-4,5-dicarboxylic acid makes it attractive for industrial applications. While standard laboratory precautions should always be followed, the compound is not classified as highly hazardous under normal handling conditions. This characteristic facilitates its use in various research settings and industrial processes without requiring specialized containment measures, unlike many other heterocyclic compounds with similar applications.

Future research directions for CAS 4546-95-6 include exploring its potential in bioconjugation chemistry and drug delivery systems. The compound's ability to form stable linkages with biomolecules while maintaining biological activity makes it particularly promising for developing targeted therapies and diagnostic agents. Additionally, its applications in creating smart materials responsive to environmental stimuli represent an exciting frontier in materials science.

For researchers considering working with 1H-triazole-4,5-dicarboxylic acid, several key resources are available. The scientific literature contains numerous references to its synthesis and applications, particularly in journals focusing on medicinal chemistry and coordination compounds. Several patent applications describe innovative uses of this triazole carboxylic acid derivative, highlighting its commercial potential. Regular updates from chemical suppliers about availability and pricing can help research teams plan their projects effectively.

In conclusion, 1H-triazole-4,5-dicarboxylic acid (CAS No. 4546-95-6) represents a versatile and valuable compound with wide-ranging applications across multiple scientific disciplines. Its unique structural features, combined with favorable physicochemical properties, make it an important building block for pharmaceutical development, material science innovation, and coordination chemistry research. As scientific understanding of this compound continues to grow, we can anticipate even more innovative applications emerging in the coming years, particularly in areas addressing current global challenges in healthcare and environmental sustainability.

Recommended suppliers
Suzhou Senfeida Chemical Co., Ltd
(CAS:4546-95-6)1,2,3-TRIAZOLE-4,5-DICARBOXYLIC ACID
sfd15162
Purity:99.9%
Quantity:200kg
Price ($):Inquiry
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