1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 44056
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C11H12N4O/c1-8-10(11(12)16)13-14-15(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,16)
• InChIKey: AROOFEHOERSTIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-5-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD07780133
• PubChem SID: 162048819
• PubChem CID: 18526204

CALCULATED PROPERTIES

• Acid pKa: 13.075997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1807548
• LogD (pH = 7.4): 1.1807559
• Log P: 1.1807551
• Molar Refractivity: 71.7871 cm^3
• Polarizability: 22.235937 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 (dec) °C; 188°C(dec); 188(dec.)°C

Safety Information

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

Product Information

• Purity: >95%