3-(4H-1,2,4-triazol-4-yl)benzoic acid

• ChemBase ID: 17631
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(n2cnnc2)cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-5-10-11-6-12/h1-6H,(H,13,14)
• InChIKey: CFDCJKUCKNZXBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 3-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 3-[1,2,4]Triazol-4-yl-benzoic acid; 3-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• CAS Number: 335255-80-6
• MDL Number: MFCD07643297
• PubChem SID: 160980938
• PubChem CID: 6484684

CALCULATED PROPERTIES

• Acid pKa: 3.966269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1129203
• LogD (pH = 7.4): -2.7471087
• Log P: 0.43354157
• Molar Refractivity: 61.4788 cm^3
• Polarizability: 18.878958 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false