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

• ChemBase ID: 123947
• Molecular Formular: C11H10N4O3
• Molecular Mass: 246.2221
• Monoisotopic Mass: 246.0752902
• SMILES: c1(c(cc(n2cnnc2)cc1)NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1cc(ccc1C(=O)O)n1cnnc1
• InChI: InChI=1S/C11H10N4O3/c1-7(16)14-10-4-8(15-5-12-13-6-15)2-3-9(10)11(17)18/h2-6H,1H3,(H,14,16)(H,17,18)
• InChIKey: RSBOAXUGULBZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-4-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 2-acetamido-4-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 2-acetamido-4-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• PubChem SID: 162218300
• PubChem CID: 16767519

CALCULATED PROPERTIES

• Acid pKa: 4.1362977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9506197
• LogD (pH = 7.4): -3.692922
• Log P: -0.5672
• Molar Refractivity: 76.3418 cm^3
• Polarizability: 23.806845 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true