5-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 575811
• Molecular Formular: C14H12F3N7
• Molecular Mass: 335.2871896
• Monoisotopic Mass: 335.11062808
• SMILES: n1(c(nc(n1)C1CC1)Cc1nnn[nH]1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1Cc1nnn[nH]1)C1CC1)(F)F
• InChI: InChI=1S/C14H12F3N7/c15-14(16,17)9-3-1-2-4-10(9)24-12(7-11-19-22-23-20-11)18-13(21-24)8-5-6-8/h1-4,8H,5-7H2,(H,19,20,22,23)
• InChIKey: RGDYAZGFZCHSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-({5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)-1H-1,2,3,4-tetrazole
• Synonyms: 5-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.569464
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.261251
• LogD (pH = 7.4): 1.617337
• Log P: 3.1467295
• Molar Refractivity: 82.4915 cm^3
• Polarizability: 28.886946 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.92
• LOG S: -3.28
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4