Cas no 96440-78-7 (3-tert-butyl-1H-1,2,4-triazole)

3-tert-Butyl-1H-1,2,4-triazole is a heterocyclic compound featuring a triazole core substituted with a tert-butyl group at the 3-position. This structure imparts stability and steric hindrance, making it a valuable intermediate in organic synthesis and pharmaceutical applications. The tert-butyl group enhances lipophilicity, potentially improving bioavailability in drug design. Its rigid triazole scaffold is useful in coordination chemistry, serving as a ligand for metal complexes. The compound's stability under various conditions makes it suitable for high-temperature or catalytic processes. Additionally, it may act as a precursor for agrochemicals or corrosion inhibitors due to its nitrogen-rich framework.
3-tert-butyl-1H-1,2,4-triazole structure
96440-78-7 structure
Product Name:3-tert-butyl-1H-1,2,4-triazole
CAS No:96440-78-7
MF:C6H11N3
MW:125.171640634537
MDL:MFCD11847493
CID:1037464
PubChem ID:15745252
Update Time:2025-11-02

3-tert-butyl-1H-1,2,4-triazole Chemical and Physical Properties

Names and Identifiers

    • 3-(tert-Butyl)-1H-1,2,4-triazole
    • 3-tert-butyl-1H-1,2,4-triazole
    • EN300-215054
    • MFCD11847493
    • 3-tert-Butyl-4H-1,2,4-triazole, AldrichCPR
    • BB 0257966
    • AT12318
    • SCHEMBL3407374
    • AKOS005174212
    • FT-0683745
    • SCHEMBL179500
    • DTXSID20577885
    • 3-t-butyl-1h-1,2,4-triazole
    • 96440-78-7
    • Z2130641278
    • LS-04221
    • 3-(TERT-BUTYL)-4H-1,2,4-TRIAZOLE
    • H-1,2,4-Triazole,3-(1,1-Dimethylethyl)-
    • 3-tert-butyl-4H-1,2,4-triazole
    • 5-tert-butyl-1H-1,2,4-triazole
    • OKQVUMMFRMUJMX-UHFFFAOYSA-N
    • STL504691
    • DB-090973
    • MDL: MFCD11847493
    • Inchi: 1S/C6H11N3/c1-6(2,3)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)
    • InChI Key: OKQVUMMFRMUJMX-UHFFFAOYSA-N
    • SMILES: N1C(C(C)(C)C)=NC=N1

Computed Properties

  • Exact Mass: 125.095297364g/mol
  • Monoisotopic Mass: 125.095297364g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 9
  • Rotatable Bond Count: 1
  • Complexity: 95
  • 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: 1.7
  • Topological Polar Surface Area: 41.6?2

3-tert-butyl-1H-1,2,4-triazole Security Information

  • HazardClass:IRRITANT

3-tert-butyl-1H-1,2,4-triazole Pricemore >>

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Additional information on 3-tert-butyl-1H-1,2,4-triazole

3-tert-Butyl-1H-1,2,4-Triazole: Properties, Applications, and Market Insights

3-tert-Butyl-1H-1,2,4-triazole (CAS No. 96440-78-7) is a versatile heterocyclic compound that has garnered significant attention in both academic research and industrial applications. This triazole derivative is characterized by its unique molecular structure, which combines a tert-butyl group with a 1,2,4-triazole ring. Its chemical stability, reactivity, and functional versatility make it a valuable intermediate in organic synthesis, pharmaceuticals, and material science.

The growing interest in 3-tert-butyl-1H-1,2,4-triazole applications is driven by its role as a building block for more complex molecules. Researchers and industry professionals frequently search for "3-tert-butyl-1H-1,2,4-triazole synthesis" and "CAS 96440-78-7 uses" to explore its potential in drug development, agrochemicals, and advanced materials. Its compatibility with various reaction conditions further enhances its appeal in synthetic chemistry.

One of the most notable properties of 3-tert-butyl-1H-1,2,4-triazole is its ability to act as a ligand in coordination chemistry. This feature has led to its use in catalysis and metal-organic frameworks (MOFs), which are currently trending topics in materials science. Searches for "triazole-based ligands" and "MOF synthesis with 1,2,4-triazoles" highlight the compound's relevance in cutting-edge research.

In the pharmaceutical sector, 3-tert-butyl-1H-1,2,4-triazole serves as a key intermediate for the development of bioactive molecules. Its structural motif is found in compounds with antimicrobial, antifungal, and anti-inflammatory properties. The rising demand for novel therapeutics has increased queries about "3-tert-butyl-1H-1,2,4-triazole in drug discovery" and "CAS 96440-78-7 pharmacological applications."

The agrochemical industry also benefits from this compound, particularly in the synthesis of crop protection agents. As sustainable agriculture gains traction, researchers are exploring "3-tert-butyl-1H-1,2,4-triazole in agrochemicals" to develop environmentally friendly solutions. Its role in enhancing the efficacy of pesticides and herbicides aligns with global trends toward greener farming practices.

From a market perspective, the demand for 3-tert-butyl-1H-1,2,4-triazole is expected to grow steadily, driven by its diverse applications. Suppliers and manufacturers often search for "CAS 96440-78-7 suppliers" and "3-tert-butyl-1H-1,2,4-triazole price trends" to stay competitive. The compound's availability in high purity grades further supports its use in sensitive applications, such as electronic materials and specialty chemicals.

In conclusion, 3-tert-butyl-1H-1,2,4-triazole (CAS No. 96440-78-7) is a multifaceted compound with broad utility across multiple industries. Its chemical properties, coupled with emerging applications in pharmaceuticals, agriculture, and materials science, position it as a compound of significant interest. As research continues to uncover new uses, its market relevance is poised to expand, making it a key focus for scientists and industry stakeholders alike.

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