1-(2H-1,3-benzodioxol-5-yl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 370074
• Molecular Formular: C17H21N3O3S
• Molecular Mass: 347.43194
• Monoisotopic Mass: 347.13036255
• SMILES: n1(c(nc(n1)CCSC)C1OCCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCCCO1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N3O3S/c1-24-9-7-16-18-17(14-4-2-3-8-21-14)20(19-16)12-5-6-13-15(10-12)23-11-22-13/h5-6,10,14H,2-4,7-9,11H2,1H3
• InChIKey: RBFTWBQZRWITAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-[2-(methylsulfanyl)ethyl]-5-(oxan-2-yl)-1,2,4-triazole
• Synonyms: 1-(1,3-benzodioxol-5-yl)-3-[2-(methylthio)ethyl]-5-(tetrahydro-2H-pyran-2-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.444247
• LogD (pH = 7.4): 3.4442525
• Log P: 3.4442527
• Molar Refractivity: 93.8477 cm^3
• Polarizability: 36.667873 Å^3
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.8
• LOG S: -4.12
• Polar Surface Area: 58.4 Å^2
• Rotatable Bonds: 5