1-ethyl-5-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 469429
• Molecular Formular: C15H14F3N5
• Molecular Mass: 321.3003696
• Monoisotopic Mass: 321.12013013
• SMILES: c1(c2n(ccn2)Cc2ccc(C(F)(F)F)cc2)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5/c1-2-23-14(20-10-21-23)13-19-7-8-22(13)9-11-3-5-12(6-4-11)15(16,17)18/h3-8,10H,2,9H2,1H3
• InChIKey: CQCVXHBKJVNXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-(1-{[4-(trifluoromethyl)phenyl]methyl}-1H-imidazol-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-5-(1-{[4-(trifluoromethyl)phenyl]methyl}imidazol-2-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-5-{1-[4-(trifluoromethyl)benzyl]-1H-imidazol-2-yl}-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1397488
• LogD (pH = 7.4): 3.1806843
• Log P: 3.181237
• Molar Refractivity: 112.3889 cm^3
• Polarizability: 28.751036 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.04
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5