2-chloro-N-(1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 16501
• Molecular Formular: C4H5ClN4O
• Molecular Mass: 160.5617
• Monoisotopic Mass: 160.01518848
• SMILES: c1(NC(=O)CCl)nc[nH]n1
• Canonical SMILES: ClCC(=O)Nc1n[nH]cn1
• InChI: InChI=1S/C4H5ClN4O/c5-1-3(10)8-4-6-2-7-9-4/h2H,1H2,(H2,6,7,8,9,10)
• InChIKey: LJTMQKUBHSDQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1H-1,2,4-triazol-3-yl)acetamide
• Synonyms: 2-Chloro-N-(1H-[1,2,4]triazol-3-yl)-acetamide

Database IDs

• MDL Number: MFCD01340177
• PubChem SID: 160979808
• PubChem CID: 282322

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.900182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.044580966
• LogD (pH = 7.4): 0.031514294
• Log P: 0.044750366
• Molar Refractivity: 38.4817 cm^3
• Polarizability: 13.189656 Å^3
• Polar Surface Area: 70.67 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false