N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 441650
• Molecular Formular: C15H13F3N6O2
• Molecular Mass: 366.2979296
• Monoisotopic Mass: 366.10520835
• SMILES: c1(nonc1C)OCCNc1nc(c2cc(C(F)(F)F)ccc2)cnn1
• Canonical SMILES: Cc1nonc1OCCNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O2/c1-9-13(24-26-23-9)25-6-5-19-14-21-12(8-20-22-14)10-3-2-4-11(7-10)15(16,17)18/h2-4,7-8H,5-6H2,1H3,(H,19,21,22)
• InChIKey: KZSWZCPCNFKNNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• Synonyms: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.99
• LOG S: -5.08
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1

JChem

• Molar Refractivity: 89.2911 cm^3
• Polarizability: 31.812258 Å^3
• Polar Surface Area: 98.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.020659
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.091064
• LogD (pH = 7.4): 2.091174
• Log P: 2.0911765