3-(furan-2-yl)-5-(5-methyl-2H-1,2,3-triazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 495009
• Molecular Formular: C11H9F3N6O
• Molecular Mass: 298.2239696
• Monoisotopic Mass: 298.0789936
• SMILES: c1(nc(nn1CC(F)(F)F)c1occc1)c1n[nH]nc1C
• Canonical SMILES: Cc1n[nH]nc1c1nc(nn1CC(F)(F)F)c1ccco1
• InChI: InChI=1S/C11H9F3N6O/c1-6-8(17-19-16-6)10-15-9(7-3-2-4-21-7)18-20(10)5-11(12,13)14/h2-4H,5H2,1H3,(H,16,17,19)
• InChIKey: KCSVRBBFNKADCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.814096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2608428
• LogD (pH = 7.4): 2.259241
• Log P: 2.2608645
• Molar Refractivity: 99.3247 cm^3
• Polarizability: 24.473652 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.07
• LOG S: -3.14
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 4