2-(1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide

• ChemBase ID: 670944
• Molecular Formular: C17H13F3N4O
• Molecular Mass: 346.3065296
• Monoisotopic Mass: 346.10414572
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCc2c(C(F)(F)F)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nc[nH]n1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)14-8-4-1-5-11(14)9-21-16(25)13-7-3-2-6-12(13)15-22-10-23-24-15/h1-8,10H,9H2,(H,21,25)(H,22,23,24)
• InChIKey: VFOGDOQXQDZCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide
• IUPAC Traditional name: 2-(1H-1,2,4-triazol-3-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}benzamide
• Synonyms: 2-(1H-1,2,4-triazol-3-yl)-N-[2-(trifluoromethyl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.580231
• LogD (pH = 7.4): 3.564892
• Log P: 3.58047
• Molar Refractivity: 98.892 cm^3
• Polarizability: 31.855421 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5