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

• ChemBase ID: 276348
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nc(c(n1)C)C(=O)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(c(n1)C)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-3-5-9(6-4-7)14-12-8(2)10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: RYGMBAPUMONJEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(4-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-(4-methylphenyl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-methyl-2-(4-methylphenyl)-2H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD00974810
• PubChem SID: 164332258
• PubChem CID: 1476841

CALCULATED PROPERTIES

• Acid pKa: 2.7953353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.90644056
• LogD (pH = 7.4): -1.8763361
• Log P: 1.7558
• Molar Refractivity: 70.1845 cm^3
• Polarizability: 22.38882 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.818

Product Information

• Purity: 95%