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

• ChemBase ID: 245924
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(nn(cn1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ncn(n1)c1ccccc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-10-6-12(11-8)7-4-2-1-3-5-7/h1-6H,(H,13,14)
• InChIKey: ACFQGTMTFLDFLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09260327
• PubChem SID: 164301834
• PubChem CID: 12316056

CALCULATED PROPERTIES

• Acid pKa: 2.7654378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1147797
• LogD (pH = 7.4): -1.9881351
• Log P: 1.5653571
• Molar Refractivity: 50.5109 cm^3
• Polarizability: 18.885513 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.404

Product Information

• Purity: 95%