3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

• ChemBase ID: 348602
• Molecular Formular: C11H10F3N3O2
• Molecular Mass: 273.2112096
• Monoisotopic Mass: 273.07251124
• SMILES: c1(nc(n[nH]1)COC)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: COCc1n[nH]c(n1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H10F3N3O2/c1-18-6-9-15-10(17-16-9)7-4-2-3-5-8(7)19-11(12,13)14/h2-5H,6H2,1H3,(H,15,16,17)
• InChIKey: CWXMHWNXJVUQOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole
• Synonyms: 3-(methoxymethyl)-5-[2-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7710047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5472918
• LogD (pH = 7.4): 3.4007242
• Log P: 3.5495534
• Molar Refractivity: 68.1692 cm^3
• Polarizability: 22.83535 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.17
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5