4-[2-(1-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 695029
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: S1(=O)(=O)CCN(c2c(c3n(ncn3)Cc3ccccc3)cccc2)CC1
• Canonical SMILES: O=S1(=O)CCN(CC1)c1ccccc1c1ncnn1Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c24-26(25)12-10-22(11-13-26)18-9-5-4-8-17(18)19-20-15-21-23(19)14-16-6-2-1-3-7-16/h1-9,15H,10-14H2
• InChIKey: NIXJOQOGVFHXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-benzyl-1H-1,2,4-triazol-5-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[2-(2-benzyl-1,2,4-triazol-3-yl)phenyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-[2-(1-benzyl-1H-1,2,4-triazol-5-yl)phenyl]thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2321544
• LogD (pH = 7.4): 2.2322292
• Log P: 2.2322302
• Molar Refractivity: 123.8801 cm^3
• Polarizability: 39.822655 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4