1-benzyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 18936
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nnn(c1)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)9-7-13(12-11-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
• InChIKey: MIGIDQCWBSDLTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-Benzyl-1H-[1,2,3]triazole-4-carboxylic acid; 1-Benzyl-4-carboxy-1H-1,2,3-triazole; alpha-(4-Carboxy-1H-1,2,3-triazol-1-yl)toluene; 1-Benzyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• CAS Number: 28862-12-6
• MDL Number: MFCD08445693
• PubChem SID: 160982243
• PubChem CID: 16227790

CALCULATED PROPERTIES

• Acid pKa: 3.0239549
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65274274
• LogD (pH = 7.4): -1.6835672
• Log P: 1.7881364
• Molar Refractivity: 64.8152 cm^3
• Polarizability: 19.992298 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.348

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%