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

• ChemBase ID: 261569
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(nnn(c1C)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)n1nnc(c1C)C(=O)O
• InChI: InChI=1S/C11H11N3O2/c1-7-4-3-5-9(6-7)14-8(2)10(11(15)16)12-13-14/h3-6H,1-2H3,(H,15,16)
• InChIKey: CFWWWVDWLUAXPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02168479
• PubChem SID: 164317479
• PubChem CID: 15399548

CALCULATED PROPERTIES

• Acid pKa: 2.847712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16506967
• LogD (pH = 7.4): -1.0555604
• Log P: 2.4346044
• Molar Refractivity: 59.8518 cm^3
• Polarizability: 22.402885 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%