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

• ChemBase ID: 75384
• Molecular Formular: C3H4N4O
• Molecular Mass: 112.09006
• Monoisotopic Mass: 112.03851077
• SMILES: n1c(nc[nH]1)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]cn1
• InChI: InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7)
• InChIKey: ZEWJFUNFEABPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3641-08-5
• MDL Number: MFCD03990481
• PubChem SID: 162040302
• PubChem CID: 65125

CALCULATED PROPERTIES

• Acid pKa: 6.225185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2538304
• LogD (pH = 7.4): -2.2484736
• Log P: -1.1809046
• Molar Refractivity: 27.4751 cm^3
• Polarizability: 9.270927 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 315°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%