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

• ChemBase ID: 306857
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-6-10-11-12(8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
• InChIKey: WGNBQRMKJSODLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15966-72-0
• MDL Number: MFCD00179922

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.93568534
• LogD (pH = 7.4): -2.172233
• Log P: 1.2557725
• Molar Refractivity: 49.9104 cm^3
• Polarizability: 18.88298 Å^3
• Polar Surface Area: 68.01 Å^2