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

• ChemBase ID: 72022
• Molecular Formular: C10H8N4O3
• Molecular Mass: 232.19552
• Monoisotopic Mass: 232.05964014
• SMILES: n1c([nH]nc1)NC(=O)c1ccccc1C(=O)O
• Canonical SMILES: O=C(c1ccccc1C(=O)O)Nc1ncn[nH]1
• InChI: InChI=1S/C10H8N4O3/c15-8(13-10-11-5-12-14-10)6-3-1-2-4-7(6)9(16)17/h1-5H,(H,16,17)(H2,11,12,13,14,15)
• InChIKey: HPIVPOVZQGVUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103861
• PubChem CID: 569089

CALCULATED PROPERTIES

• Acid pKa: 2.9025836
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5409591
• LogD (pH = 7.4): -3.0180452
• Log P: 1.0246279
• Molar Refractivity: 61.1825 cm^3
• Polarizability: 21.321852 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT