1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 58533
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: n1(nnc(c1C)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
• InChIKey: WIULYDQJIFTHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-benzyl-5-methyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid; 1-Benzyl-4-carboxy-5-methyl-1H-1,2,3-triazole; 1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid 97%

Database IDs

• CAS Number: 54698-60-1
• MDL Number: MFCD06411557
• PubChem SID: 162063296
• PubChem CID: 2794831

CALCULATED PROPERTIES

• Acid pKa: 2.854853
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.60602933
• LogD (pH = 7.4): -1.5018789
• Log P: 1.9876977
• Molar Refractivity: 69.9649 cm^3
• Polarizability: 21.747902 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95°C

Safety Information

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