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

• ChemBase ID: 17760
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(c2ccccc2)c(c(nn1)C(=O)O)C
• Canonical SMILES: OC(=O)c1nnn(c1C)c1ccccc1
• InChI: InChI=1S/C10H9N3O2/c1-7-9(10(14)15)11-12-13(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15)
• InChIKey: RRHCZOBPABYIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20725-32-0
• MDL Number: MFCD00100217
• PubChem SID: 160981067
• PubChem CID: 115990

CALCULATED PROPERTIES

• Acid pKa: 2.847713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.67849034
• LogD (pH = 7.4): -1.5689816
• Log P: 1.921183
• Molar Refractivity: 54.8106 cm^3
• Polarizability: 20.642967 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Partition Coefficient: 0.776
• Hydrophobicity(logP): 1.769

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%