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

• ChemBase ID: 307777
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(c2cc(c(C(=O)O)cc2)N)cnnc1
• Canonical SMILES: OC(=O)c1ccc(cc1N)n1cnnc1
• InChI: InChI=1S/C9H8N4O2/c10-8-3-6(13-4-11-12-5-13)1-2-7(8)9(14)15/h1-5H,10H2,(H,14,15)
• InChIKey: NEDSNKGNAVUYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 915920-19-3
• MDL Number: MFCD08691667

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18736278
• LogD (pH = 7.4): -1.8514123
• Log P: 0.2546156
• Molar Refractivity: 66.1792 cm^3
• Polarizability: 20.038609 Å^3
• Polar Surface Area: 94.03 Å^2