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

• ChemBase ID: 60280
• Molecular Formular: C3H3ClN4O2
• Molecular Mass: 162.53452
• Monoisotopic Mass: 161.99445304
• SMILES: c1(nc(n[nH]1)Cl)C(=O)NO
• Canonical SMILES: ONC(=O)c1nc(n[nH]1)Cl
• InChI: InChI=1S/C3H3ClN4O2/c4-3-5-1(6-7-3)2(9)8-10/h10H,(H,8,9)(H,5,6,7)
• InChIKey: FUHUDBAMAQACLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103328
• PubChem SID: 162026021
• PubChem CID: 52996917

CALCULATED PROPERTIES

• Acid pKa: 4.535597
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0027292
• LogD (pH = 7.4): -1.6586217
• Log P: -0.093204565
• Molar Refractivity: 34.4493 cm^3
• Polarizability: 12.093822 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false