5-[4-(1H-imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 498055
• Molecular Formular: C14H12F3N5
• Molecular Mass: 307.2737896
• Monoisotopic Mass: 307.10448007
• SMILES: n1(c(nc(n1)C)c1ccc(n2cncc2)cc1)CC(F)(F)F
• Canonical SMILES: Cc1nn(c(n1)c1ccc(cc1)n1cncc1)CC(F)(F)F
• InChI: InChI=1S/C14H12F3N5/c1-10-19-13(22(20-10)8-14(15,16)17)11-2-4-12(5-3-11)21-7-6-18-9-21/h2-7,9H,8H2,1H3
• InChIKey: CFOGAVDGVJNEIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[4-(imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-[4-(1H-imidazol-1-yl)phenyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3150175
• LogD (pH = 7.4): 2.8491905
• Log P: 2.8850827
• Molar Refractivity: 107.26 cm^3
• Polarizability: 28.185965 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.9
• LOG S: -3.92
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4