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

• ChemBase ID: 59289
• Molecular Formular: C4H7N5O
• Molecular Mass: 141.13128
• Monoisotopic Mass: 141.06505987
• SMILES: N(C(=O)c1nc(n[nH]1)N)C
• Canonical SMILES: CNC(=O)c1nc(n[nH]1)N
• InChI: InChI=1S/C4H7N5O/c1-6-3(10)2-7-4(5)9-8-2/h1H3,(H,6,10)(H3,5,7,8,9)
• InChIKey: AFLLHPQFSIEJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1019126-62-5
• MDL Number: MFCD18064612; MFCD11131881
• PubChem SID: 162064052
• PubChem CID: 28399535

CALCULATED PROPERTIES

• Acid pKa: 7.8124456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1087625
• LogD (pH = 7.4): -1.2053342
• Log P: -1.1073685
• Molar Refractivity: 37.0182 cm^3
• Polarizability: 12.240965 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): -0.678

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%