2-chloro-N-[4-(1H-1,2,4-triazol-1-ylmethyl)phenyl]acetamide

• ChemBase ID: 57991
• Molecular Formular: C11H11ClN4O
• Molecular Mass: 250.68424
• Monoisotopic Mass: 250.06213867
• SMILES: n1cnn(c1)Cc1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)Cn1ncnc1
• InChI: InChI=1S/C11H11ClN4O/c12-5-11(17)15-10-3-1-9(2-4-10)6-16-8-13-7-14-16/h1-4,7-8H,5-6H2,(H,15,17)
• InChIKey: LMZPWSPEOWYDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455289
• PubChem SID: 162062754
• PubChem CID: 17221195

CALCULATED PROPERTIES

• Acid pKa: 13.543966
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.213891
• LogD (pH = 7.4): 1.2141104
• Log P: 1.2141135
• Molar Refractivity: 78.3643 cm^3
• Polarizability: 24.362413 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false