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CS-W001157 4
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3-(1H-1,2,4-Triazol-1-yl)benzoic Acid

  • CAS No. 167626-64-4

  • Cat. No. CS-0060407
  • Purity≥97%
  • MDL No.MFCD08271895

*For research and further manufacturing use only, not for direct human use.

3-(1H-1,2,4-Triazol-1-yl)benzoic Acid|CS-0060407

Structure of 167626-64-4

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General Information

  • CAS No. 167626-64-4
  • Cat. No. CS-0060407
  • Purity ≥97%
  • MDL No. MFCD08271895
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₉H₇N₃O₂
  • Molecular Weight 189.17
  • Synonym(s) 3-(1,2,4-Triazol-1-yl)benzoic Acid
  • SMILES O=C(O)C1=CC=CC(=C1)N2N=CN=C2

Description

3-(1H-1,2,4-Triazol-1-yl)benzoic acid features a rigid, electron-rich triazole moiety linked to a benzoic acid scaffold, enabling robust hydrogen bonding and metal coordination. This combination supports applications in supramolecular assembly, medicinal chemistry scaffolds, and ligand design due to its planar architecture and enhanced solubility in polar solvents under standard conditions.

Application

3-(1H-1,2,4-Triazol-1-yl)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the construction of bioactive heterocyclic scaffolds. The carboxylic acid group facilitates amide bond formation and derivatization, while the 1,2,4-triazole moiety provides hydrogen-bonding capability and metabolic stability. Its bench-stable nature and compatibility with standard coupling protocols make it well-suited for parallel synthesis and API development workflows.

Safety Information

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GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   68.01
  • LogP   0.9655
  • H_Acceptors   4
  • H_Donors   1
  • Rotatable_Bonds   2

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