1-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 797661
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(nc(nc1)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1cnc(n1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-7-2-4-8(5-3-7)13-6-11-9(12-13)10(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: JIMBONOEULDCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylphenyl)-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(p-Tolyl)-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 1020253-51-3

CALCULATED PROPERTIES

• Acid pKa: 2.7654378
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.61497134
• LogD (pH = 7.4): -1.4883281
• Log P: 2.065164
• Molar Refractivity: 55.5521 cm^3
• Polarizability: 20.642925 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%