4-(1H-1,2,4-triazol-5-yl)benzoic acid

• ChemBase ID: 17095
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c2ncn[nH]2)ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-3-1-6(2-4-7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
• InChIKey: BNQHSXYQJHXBMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,2,4-triazol-5-yl)benzoic acid
• IUPAC Traditional name: 4-(2H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 4-(1H-1,2,4-triazol-5-yl)benzoic acid; 4-(2H-[1,2,4]Triazol-3-yl)-benzoic acid

Database IDs

• CAS Number: 876715-40-1
• MDL Number: MFCD07643206; MFCD20502467
• PubChem SID: 160980402
• PubChem CID: 6484109

CALCULATED PROPERTIES

• Acid pKa: 3.8632104
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3738248
• LogD (pH = 7.4): -2.0098283
• Log P: 1.1852479
• Molar Refractivity: 61.2773 cm^3
• Polarizability: 18.86787 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false