1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethanesulfinyl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase ID: 521147
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: n1n(c(nc1C(C)C)CCS(=O)CC)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCS(=O)CCc1nc(nn1c1ccc2c(c1)OCCO2)C(C)C
• InChI: InChI=1S/C17H23N3O3S/c1-4-24(21)10-7-16-18-17(12(2)3)19-20(16)13-5-6-14-15(11-13)23-9-8-22-14/h5-6,11-12H,4,7-10H2,1-3H3
• InChIKey: OXSBRTIZJFQXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethanesulfinyl)ethyl]-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethanesulfinyl)ethyl]-3-isopropyl-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[2-(ethylsulfinyl)ethyl]-3-isopropyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9371828
• LogD (pH = 7.4): 1.9372067
• Log P: 1.9372071
• Molar Refractivity: 96.3764 cm^3
• Polarizability: 37.26042 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.74
• LOG S: -3.23
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 6