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

• ChemBase ID: 866208
• Molecular Formular: C15H14F3N5O2
• Molecular Mass: 353.2991696
• Monoisotopic Mass: 353.10995937
• SMILES: c1(c2nc(no2)CCOC)nnn(c1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCc1noc(n1)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5O2/c1-24-6-5-13-19-14(25-21-13)12-9-23(22-20-12)8-10-3-2-4-11(7-10)15(16,17)18/h2-4,7,9H,5-6,8H2,1H3
• InChIKey: IUWRQPHFWBRIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1488354
• LogD (pH = 7.4): 3.1488354
• Log P: 3.1488354
• Molar Refractivity: 105.0276 cm^3
• Polarizability: 30.425447 Å^3
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -3.24
• Polar Surface Area: 78.86 Å^2
• Rotatable Bonds: 7