({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase ID: 434107
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: n1c([nH]nc1)SCCNCc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)CNCCSc1ncn[nH]1
• InChI: InChI=1S/C15H20N4OS/c1-12(2)10-20-14-5-3-4-13(8-14)9-16-6-7-21-15-17-11-18-19-15/h3-5,8,11,16H,1,6-7,9-10H2,2H3,(H,17,18,19)
• InChIKey: AKWCSPDSBMYUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC Traditional name: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• Synonyms: N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2171903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.107291594
• LogD (pH = 7.4): 1.1239632
• Log P: 1.2693677
• Molar Refractivity: 88.5998 cm^3
• Polarizability: 33.765736 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -3.16
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9