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

• ChemBase ID: 78844
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: n1(c2ccccc2)nc(C(=O)N)c(n1)C
• Canonical SMILES: NC(=O)c1nn(nc1C)c1ccccc1
• InChI: InChI=1S/C10H10N4O/c1-7-9(10(11)15)13-14(12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H2,11,15)
• InChIKey: IHPOVUXVIZRYAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36401-53-3
• MDL Number: MFCD00052255
• PubChem SID: 162043607
• PubChem CID: 2774349

CALCULATED PROPERTIES

• Acid pKa: 11.025846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42379862
• LogD (pH = 7.4): 0.42370462
• Log P: 0.4238
• Molar Refractivity: 66.9655 cm^3
• Polarizability: 21.122227 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-177°C

Safety Information

• Storage Warning: Flammable