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

• ChemBase ID: 243048
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(c2c(cc(C(=O)O)cc2)N)cnnc1
• Canonical SMILES: Nc1cc(ccc1n1cnnc1)C(=O)O
• InChI: InChI=1S/C9H8N4O2/c10-7-3-6(9(14)15)1-2-8(7)13-4-11-12-5-13/h1-5H,10H2,(H,14,15)
• InChIKey: KXSNMWZHDGIVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4H-1,2,4-triazol-4-yl)benzoic acid
• IUPAC Traditional name: 3-amino-4-(1,2,4-triazol-4-yl)benzoic acid
• Synonyms: 3-amino-4-(4H-1,2,4-triazol-4-yl)benzoic acid

Database IDs

• MDL Number: MFCD18270900
• PubChem SID: 164298958
• PubChem CID: 63117206

CALCULATED PROPERTIES

• Acid pKa: 5.323265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7334785
• LogD (pH = 7.4): -3.4039083
• Log P: -1.3259
• Molar Refractivity: 66.1792 cm^3
• Polarizability: 20.03648 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 334 - 336°C
• Hydrophobicity(logP): -0.098

Product Information

• Purity: 95%