2-[(4-{1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}phenyl)(methyl)amino]ethan-1-ol

• ChemBase ID: 522261
• Molecular Formular: C16H24N4OS
• Molecular Mass: 320.45296
• Monoisotopic Mass: 320.16708241
• SMILES: c1(nc(nn1CC)CCSC)c1ccc(N(CCO)C)cc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(cc1)N(CCO)C)CC
• InChI: InChI=1S/C16H24N4OS/c1-4-20-16(17-15(18-20)9-12-22-3)13-5-7-14(8-6-13)19(2)10-11-21/h5-8,21H,4,9-12H2,1-3H3
• InChIKey: GDBXZDMMRVETOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}phenyl)(methyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(4-{2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}phenyl)(methyl)amino]ethanol
• Synonyms: 2-[(4-{1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}phenyl)(methyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0682852
• LogD (pH = 7.4): 3.068701
• Log P: 3.0687063
• Molar Refractivity: 116.4122 cm^3
• Polarizability: 35.90546 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -4.0
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 8