2-chloro-N-[(2-phenyl-2H-1,2,3-triazol-4-yl)methyl]acetamide

• ChemBase ID: 259260
• Molecular Formular: C11H11ClN4O
• Molecular Mass: 250.68424
• Monoisotopic Mass: 250.06213867
• SMILES: n1(nc(cn1)CNC(=O)CCl)c1ccccc1
• Canonical SMILES: ClCC(=O)NCc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C11H11ClN4O/c12-6-11(17)13-7-9-8-14-16(15-9)10-4-2-1-3-5-10/h1-5,8H,6-7H2,(H,13,17)
• InChIKey: AXSMAFVSTGUURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858003
• PubChem SID: 164315170
• PubChem CID: 39871069

CALCULATED PROPERTIES

• Acid pKa: 11.002893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8881986
• LogD (pH = 7.4): 0.88809943
• Log P: 0.8882
• Molar Refractivity: 75.8158 cm^3
• Polarizability: 25.088587 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.66

Product Information

• Purity: 95%