4-{2-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}morpholine

• ChemBase ID: 680061
• Molecular Formular: C15H20F3N5OS
• Molecular Mass: 375.4124096
• Monoisotopic Mass: 375.13406595
• SMILES: n1c(nn(c1C(CN1CCOCC1)C)CC(F)(F)F)c1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)c1nn(c(n1)C(CN1CCOCC1)C)CC(F)(F)F
• InChI: InChI=1S/C15H20F3N5OS/c1-10(7-22-3-5-24-6-4-22)14-20-13(12-8-25-11(2)19-12)21-23(14)9-15(16,17)18/h8,10H,3-7,9H2,1-2H3
• InChIKey: HRRRFOIHDKAQAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}morpholine
• IUPAC Traditional name: 4-{2-[5-(2-methyl-1,3-thiazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]propyl}morpholine
• Synonyms: 4-{2-[3-(2-methyl-1,3-thiazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]propyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1305951
• LogD (pH = 7.4): 2.5282016
• Log P: 2.688215
• Molar Refractivity: 110.4919 cm^3
• Polarizability: 33.389362 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.13
• LOG S: -2.75
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 6