4-({3-[3-(methylsulfanyl)-1H-1,2,4-triazol-5-yl]phenyl}methyl)morpholine

• ChemBase ID: 544679
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1c([nH]nc1SC)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CSc1n[nH]c(n1)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C14H18N4OS/c1-20-14-15-13(16-17-14)12-4-2-3-11(9-12)10-18-5-7-19-8-6-18/h2-4,9H,5-8,10H2,1H3,(H,15,16,17)
• InChIKey: WWEFKOUVTNUZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.45793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2558119
• LogD (pH = 7.4): 2.4959352
• Log P: 2.4852877
• Molar Refractivity: 94.3432 cm^3
• Polarizability: 32.13337 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -1.76
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4