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

• ChemBase ID: 266601
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nnn(c1)c1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)n1nnc(c1)C(=O)O
• InChI: InChI=1S/C10H9N3O2/c1-7-3-2-4-8(5-7)13-6-9(10(14)15)11-12-13/h2-6H,1H3,(H,14,15)
• InChIKey: SLGDDWABRNAGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10696376
• PubChem SID: 164322511
• PubChem CID: 28743231

CALCULATED PROPERTIES

• Acid pKa: 3.0164387
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21263658
• LogD (pH = 7.4): -1.2375793
• Log P: 2.235043
• Molar Refractivity: 54.7021 cm^3
• Polarizability: 20.643793 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%; 98%