5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 76669
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(c2ccccc2)nc(c(n1)C(=O)O)N
• Canonical SMILES: OC(=O)c1nn(nc1N)c1ccccc1
• InChI: InChI=1S/C9H8N4O2/c10-8-7(9(14)15)11-13(12-8)6-4-2-1-3-5-6/h1-5H,(H2,10,12)(H,14,15)
• InChIKey: JBZRUGXIAJOSDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-amino-2-phenyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-Amino-4-carboxy-2-phenyl-2H-1,2,3-triazole; 5-Amino-2-phenyl-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 400073-84-9
• MDL Number: MFCD02641259
• PubChem SID: 162041573
• PubChem CID: 609219

CALCULATED PROPERTIES

• Acid pKa: 3.3868737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42190328
• LogD (pH = 7.4): -1.8318137
• Log P: 1.6834
• Molar Refractivity: 65.5657 cm^3
• Polarizability: 20.022799 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239°C

Safety Information

• Storage Warning: Irritant