1-({3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}methyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 564513
• Molecular Formular: C15H19F3N4OS
• Molecular Mass: 360.3977696
• Monoisotopic Mass: 360.12316691
• SMILES: c1(nc(nn1CCC)CCSC)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: CCCn1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)CCSC
• InChI: InChI=1S/C15H19F3N4OS/c1-3-7-22-13(19-12(20-22)6-8-24-2)10-21-9-11(15(16,17)18)4-5-14(21)23/h4-5,9H,3,6-8,10H2,1-2H3
• InChIKey: BALOJSOMZYLZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[2-(methylsulfanyl)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}methyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-({5-[2-(methylsulfanyl)ethyl]-2-propyl-1,2,4-triazol-3-yl}methyl)-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-({3-[2-(methylthio)ethyl]-1-propyl-1H-1,2,4-triazol-5-yl}methyl)-5-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9885156
• LogD (pH = 7.4): 2.988799
• Log P: 2.988803
• Molar Refractivity: 101.1518 cm^3
• Polarizability: 32.435703 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.7
• LOG S: -4.13
• Polar Surface Area: 52.71 Å^2
• Rotatable Bonds: 8