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

• ChemBase ID: 118783
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nnn(c1)c1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-7-2-4-8(5-3-7)13-6-9(10(14)15)11-12-13/h2-6H,1H3,(H,14,15)
• InChIKey: QLYIBBOHIXNWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696374
• PubChem SID: 162103170
• PubChem CID: 22425357

CALCULATED PROPERTIES

• Acid pKa: 3.0164394
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2126359
• LogD (pH = 7.4): -1.2375792
• Log P: 2.235043
• Molar Refractivity: 54.7021 cm^3
• Polarizability: 20.642275 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Partition Coefficient: 0.816
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%; 95+%; 98%