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

• ChemBase ID: 58721
• Molecular Formular: C3H3ClN4O
• Molecular Mass: 146.53512
• Monoisotopic Mass: 145.99953842
• SMILES: n1c([nH]nc1Cl)C(=O)N
• Canonical SMILES: NC(=O)c1nc(n[nH]1)Cl
• InChI: InChI=1S/C3H3ClN4O/c4-3-6-2(1(5)9)7-8-3/h(H2,5,9)(H,6,7,8)
• InChIKey: MOSLIRLHACAEFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 54671-66-8
• MDL Number: MFCD16618436; MFCD19203357
• PubChem SID: 162063484
• PubChem CID: 45084268

CALCULATED PROPERTIES

• Acid pKa: 6.034406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.38057306
• LogD (pH = 7.4): -1.461082
• Log P: -0.2723543
• Molar Refractivity: 32.9737 cm^3
• Polarizability: 11.393262 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false