3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 375748
• Molecular Formular: C14H11F3N6
• Molecular Mass: 320.2725496
• Monoisotopic Mass: 320.09972904
• SMILES: c1(n(nc(n1)C1CC1)c1c(C(F)(F)F)cccc1)c1ncn[nH]1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1c1ncn[nH]1)C1CC1)(F)F
• InChI: InChI=1S/C14H11F3N6/c15-14(16,17)9-3-1-2-4-10(9)23-13(12-18-7-19-21-12)20-11(22-23)8-5-6-8/h1-4,7-8H,5-6H2,(H,18,19,21)
• InChIKey: PDEWZELWCKQWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(1H-1,2,4-triazol-5-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-cyclopropyl-5-(2H-1,2,4-triazol-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• Synonyms: 5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-2H,2'H-3,3'-bi-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.954029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4425242
• LogD (pH = 7.4): 2.911023
• Log P: 3.4571035
• Molar Refractivity: 99.5196 cm^3
• Polarizability: 27.942696 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.34
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3