2-chloro-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 240474
• Molecular Formular: C11H8ClF3N4O
• Molecular Mass: 304.6556296
• Monoisotopic Mass: 304.03387324
• SMILES: n1(c2c(NC(=O)CCl)cc(C(F)(F)F)cc2)ncnc1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1n1cncn1)C(F)(F)F
• InChI: InChI=1S/C11H8ClF3N4O/c12-4-10(20)18-8-3-7(11(13,14)15)1-2-9(8)19-6-16-5-17-19/h1-3,5-6H,4H2,(H,18,20)
• InChIKey: VWTMVJCKFWHJLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-(1H-1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06362446
• PubChem SID: 164296384
• PubChem CID: 2546104

CALCULATED PROPERTIES

• Acid pKa: 12.299449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0253525
• LogD (pH = 7.4): 2.025441
• Log P: 2.0254474
• Molar Refractivity: 69.1837 cm^3
• Polarizability: 24.57022 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.722

Product Information

• Purity: 95%