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

• ChemBase ID: 256064
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-6-12(11-10-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
• InChIKey: IVDBIFHDJPMBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02110530
• PubChem SID: 164311974
• PubChem CID: 555194

CALCULATED PROPERTIES

• Acid pKa: 3.0164394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7260573
• LogD (pH = 7.4): -1.7510006
• Log P: 1.7216218
• Molar Refractivity: 49.6609 cm^3
• Polarizability: 18.88486 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%; 98%