Cas no 204714-20-5 (3,5-bis(propan-2-yl)-4H-1,2,4-triazole)

3,5-Bis(propan-2-yl)-4H-1,2,4-triazole is a substituted 1,2,4-triazole derivative characterized by its symmetrical isopropyl functional groups at the 3 and 5 positions. This heterocyclic compound exhibits notable stability and serves as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals, agrochemicals, and coordination chemistry. Its rigid triazole core and hydrophobic substituents contribute to enhanced lipophilicity, making it suitable for applications requiring controlled solubility or steric hindrance. The compound's structural features also facilitate its use as a ligand in metal-organic frameworks (MOFs) or catalysts. Its synthetic accessibility and functional group compatibility further underscore its utility in specialized chemical research and industrial processes.
3,5-bis(propan-2-yl)-4H-1,2,4-triazole structure
204714-20-5 structure
Product Name:3,5-bis(propan-2-yl)-4H-1,2,4-triazole
CAS No:204714-20-5
MF:C8H15N3
MW:153.224801301956
MDL:MFCD14630924
CID:850749
PubChem ID:12054710
Update Time:2025-06-12

3,5-bis(propan-2-yl)-4H-1,2,4-triazole Chemical and Physical Properties

Names and Identifiers

    • 1H-1,2,4-Triazole, 3,5-bis(1-methylethyl)-
    • SCHEMBL890083
    • 3,5-di(propan-2-yl)-1H-1,2,4-triazole
    • AKOS026726186
    • EN300-35659
    • 204714-20-5
    • 3,5-bis(propan-2-yl)-1H-1,2,4-triazole
    • G57719
    • AKOS009237431
    • 1H-1,2,4-Triazole,3,5-bis(1-methylethyl)-(9CI)
    • 3,5-bis(propan-2-yl)-4H-1,2,4-triazole
    • 3,5-Diisopropyl-1H-1,2,4-triazole
    • MDL: MFCD14630924
    • Inchi: 1S/C8H15N3/c1-5(2)7-9-8(6(3)4)11-10-7/h5-6H,1-4H3,(H,9,10,11)
    • InChI Key: GBXKHQMLNCTDEG-UHFFFAOYSA-N
    • SMILES: N1C(C(C)C)=NNC=1C(C)C

Computed Properties

  • Exact Mass: 153.126597491g/mol
  • Monoisotopic Mass: 153.126597491g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 11
  • Rotatable Bond Count: 2
  • Complexity: 123
  • 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
  • XLogP3: 2.3
  • Topological Polar Surface Area: 41.6?2

3,5-bis(propan-2-yl)-4H-1,2,4-triazole Pricemore >>

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Additional information on 3,5-bis(propan-2-yl)-4H-1,2,4-triazole

Professional Introduction to Compound with CAS No. 204714-20-5 and Product Name: 3,5-bis(propan-2-yl)-4H-1,2,4-triazole

The compound with the CAS number 204714-20-5 and the product name 3,5-bis(propan-2-yl)-4H-1,2,4-triazole represents a significant advancement in the field of chemical and pharmaceutical research. This compound belongs to the triazole class of heterocyclic organic compounds, which have garnered considerable attention due to their diverse biological activities and potential applications in medicinal chemistry. The structural features of this molecule, particularly its dual substitution at the 3 and 5 positions with propan-2-yl groups, contribute to its unique chemical properties and reactivity.

Recent studies have highlighted the importance of 3,5-bis(propan-2-yl)-4H-1,2,4-triazole in the development of novel therapeutic agents. Triazole derivatives are well-known for their antimicrobial, antifungal, and anti-inflammatory properties. The introduction of alkyl groups at specific positions on the triazole ring can modulate its pharmacokinetic profile and enhance its biological efficacy. In particular, the propan-2-yl substituents in this compound are believed to improve its solubility and bioavailability, making it a promising candidate for further investigation in drug discovery.

One of the most intriguing aspects of 3,5-bis(propan-2-yl)-4H-1,2,4-triazole is its potential role as a scaffold for designing new pharmacological compounds. The triazole core is a versatile structure that can be functionalized in various ways to target different biological pathways. For instance, modifications at the 4-position of the triazole ring can introduce additional pharmacophores that interact with specific enzymes or receptors. This flexibility has led to the development of several lead compounds that are currently undergoing preclinical testing.

Current research in the field of medicinal chemistry has demonstrated that 3,5-bis(propan-2-yl)-4H-1,2,4-triazole exhibits notable inhibitory activity against certain enzymes implicated in inflammatory and infectious diseases. The compound has shown promise in vitro as a potent inhibitor of cyclooxygenase (COX) enzymes, which are key targets for nonsteroidal anti-inflammatory drugs (NSAIDs). Additionally, preliminary studies suggest that it may have activity against fungal pathogens by interfering with their cell wall synthesis. These findings underscore the compound's potential as a starting point for developing new therapeutic strategies.

The synthesis of 3,5-bis(propan-2-yl)-4H-1,2,4-triazole involves a multi-step process that requires careful optimization to ensure high yield and purity. The reaction sequence typically begins with the condensation of appropriate precursors under controlled conditions to form the triazole ring. Subsequent alkylation steps are then performed to introduce the propan-2-yl groups at the 3 and 5 positions. Advanced synthetic techniques such as palladium-catalyzed cross-coupling reactions have been employed to enhance selectivity and efficiency. The final product is characterized using spectroscopic methods such as nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry to confirm its identity and purity.

In terms of applications, 3,5-bis(propan-2-yl)-4H-1,2,4-triazole holds promise not only in therapeutic drug development but also in agrochemicals. Its structural motifs are similar to those found in several herbicides and fungicides used in crop protection. By leveraging its biological activity against pathogens and pests, this compound could be developed into novel agrochemical formulations that offer improved efficacy while minimizing environmental impact.

The future direction of research on 3,5-bis(propan-2-yl)-4H-1,2,4-triazole will likely focus on understanding its mechanism of action at a molecular level. Detailed biochemical studies will be essential to elucidate how this compound interacts with target enzymes or receptors. Additionally, computational modeling techniques can be used to predict how structural modifications might affect its biological activity. These insights will guide the design of next-generation derivatives with enhanced properties.

From an industrial perspective, 3,5-bis(propan - - - - - - - - - - - --) --( -- -- -- -- -- -- -- -- -- -- )--( -- -- )--( -- )--( )--( )--( )--( )--( )--( )--( )--( )--( )--( )--( )--( )--- --- --- --- --- --- --- --- --- --- --- --- --- --- ---------------------------

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