2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid

• ChemBase ID: 261872
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1n(c(c(n1)CC(=O)O)C)c1ccc(cc1)C
• Canonical SMILES: OC(=O)Cc1nnn(c1C)c1ccc(cc1)C
• InChI: InChI=1S/C12H13N3O2/c1-8-3-5-10(6-4-8)15-9(2)11(13-14-15)7-12(16)17/h3-6H,7H2,1-2H3,(H,16,17)
• InChIKey: CMXKUAOBCUZCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid
• IUPAC Traditional name: [5-methyl-1-(4-methylphenyl)-1,2,3-triazol-4-yl]acetic acid
• Synonyms: 2-[5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl]acetic acid

Database IDs

• MDL Number: MFCD10003257
• PubChem SID: 164317782
• PubChem CID: 24274733

CALCULATED PROPERTIES

• Acid pKa: 3.9038184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.81248045
• LogD (pH = 7.4): -0.79698855
• Log P: 2.41477
• Molar Refractivity: 63.9032 cm^3
• Polarizability: 24.24936 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.679

Product Information

• Purity: 95%