5-(2-methanesulfonylethyl)-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 564021
• Molecular Formular: C10H17N3O3S
• Molecular Mass: 259.32528
• Monoisotopic Mass: 259.09906242
• SMILES: n1c(n[nH]c1CCS(=O)(=O)C)C1CCOCC1
• Canonical SMILES: CS(=O)(=O)CCc1[nH]nc(n1)C1CCOCC1
• InChI: InChI=1S/C10H17N3O3S/c1-17(14,15)7-4-9-11-10(13-12-9)8-2-5-16-6-3-8/h8H,2-7H2,1H3,(H,11,12,13)
• InChIKey: AYOIXSQNAMQIQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.552704
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.48657718
• LogD (pH = 7.4): -0.51479167
• Log P: -0.48612103
• Molar Refractivity: 65.3256 cm^3
• Polarizability: 25.145971 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.19
• LOG S: -0.08
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4