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

• ChemBase ID: 249205
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nc(cn1)C(=O)O)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc(n1)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-3-8(2)5-9(4-7)14-12-6-10(13-14)11(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: OEANOGVVKXTJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16727432
• PubChem SID: 164305115
• PubChem CID: 62277500

CALCULATED PROPERTIES

• Acid pKa: 3.0121052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.40993607
• LogD (pH = 7.4): -1.5507519
• Log P: 2.0524
• Molar Refractivity: 70.6342 cm^3
• Polarizability: 22.392485 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 3.348

Product Information

• Purity: 95%