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

• ChemBase ID: 242677
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: c1(nc(n[nH]1)C)C(=O)N
• Canonical SMILES: Cc1nc([nH]n1)C(=O)N
• InChI: InChI=1S/C4H6N4O/c1-2-6-4(3(5)9)8-7-2/h1H3,(H2,5,9)(H,6,7,8)
• InChIKey: ZPNCOOJXSBCCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19206049
• PubChem SID: 164298587
• PubChem CID: 12220108

CALCULATED PROPERTIES

• Acid pKa: 7.1847186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68700224
• LogD (pH = 7.4): -1.0806444
• Log P: -0.67836964
• Molar Refractivity: 32.0995 cm^3
• Polarizability: 11.000667 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): -0.509

Product Information

• Purity: 95%