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

• ChemBase ID: 796663
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nc(nc1)C(=O)O)c1cc(cc(c1)C)C
• Canonical SMILES: OC(=O)c1ncn(n1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C11H11N3O2/c1-7-3-8(2)5-9(4-7)14-6-12-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: TXVRZNWFBUXHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1245644-75-0

CALCULATED PROPERTIES

• Acid pKa: 2.7654362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11516391
• LogD (pH = 7.4): -0.9885211
• Log P: 2.564971
• Molar Refractivity: 60.5933 cm^3
• Polarizability: 22.404373 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%