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

• ChemBase ID: 24970
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: c1(c(nnn1O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1n(O)nnc1c1ccccc1
• InChI: InChI=1S/C9H7N3O3/c13-9(14)8-7(10-11-12(8)15)6-4-2-1-3-5-6/h1-5,15H,(H,13,14)
• InChIKey: YSHIOPVTMVFPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971839
• PubChem SID: 160988277
• PubChem CID: 12195135

CALCULATED PROPERTIES

• Acid pKa: 3.170148
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4732968
• LogD (pH = 7.4): -2.8322694
• Log P: 0.83490866
• Molar Refractivity: 62.0842 cm^3
• Polarizability: 20.199615 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false