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

• ChemBase ID: 31900
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nn(c(n1)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c(n1)C)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c1-7-11-9(10(14)15)12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
• InChIKey: XPBATPBRNKFEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-phenyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 5-Methyl-1-phenyl-1H-[1,2,4]triazole-3-carboxylic acid; 5-methyl-1-phenyl-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 1016-57-5
• MDL Number: MFCD11053232
• PubChem SID: 160995207
• PubChem CID: 22064626

CALCULATED PROPERTIES

• Acid pKa: 2.7762516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.872795
• LogD (pH = 7.4): -1.7498775
• Log P: 1.8032234
• Molar Refractivity: 54.9516 cm^3
• Polarizability: 20.642872 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 1.673

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%