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

• ChemBase ID: 58746
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(nc([nH]n1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nc([nH]n1)c1ccccc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)8-10-7(11-12-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
• InChIKey: GFGNJPGMLRGJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-1,2,4-triazole-3-carboxylic acid; 5-phenyl-4H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1H-1,2,4-triazole-3-carboxylic acid; 5-phenyl-4H-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Phenyl-1H-1,2,4-triazole-3-carboxylic acid; 5-PHENYL-4H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID

Database IDs

• MDL Number: MFCD16618449
• PubChem SID: 162063509
• PubChem CID: 589308

CALCULATED PROPERTIES

• Acid pKa: 3.1072388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3892874
• LogD (pH = 7.4): -2.2281942
• Log P: 0.9542222
• Molar Refractivity: 61.064 cm^3
• Polarizability: 18.896225 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%