5-[2-(benzenesulfonyl)ethyl]-1-ethyl-1H-1,2,4-triazole

• ChemBase ID: 711396
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: S(=O)(=O)(CCc1ncnn1CC)c1ccccc1
• Canonical SMILES: CCn1ncnc1CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H15N3O2S/c1-2-15-12(13-10-14-15)8-9-18(16,17)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3
• InChIKey: NFTWHYJDMSYGOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(benzenesulfonyl)ethyl]-1-ethyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-[2-(benzenesulfonyl)ethyl]-1-ethyl-1,2,4-triazole
• Synonyms: 1-ethyl-5-[2-(phenylsulfonyl)ethyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.207497
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0984482
• LogD (pH = 7.4): 1.098543
• Log P: 1.0985442
• Molar Refractivity: 81.4437 cm^3
• Polarizability: 27.29037 Å^3
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.74
• LOG S: -1.77
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5