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

• ChemBase ID: 720479
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: S(=O)(=O)(CCn1cnnc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCn1cnnc1)C
• InChI: InChI=1S/C8H15N3O2S/c1-8(2)5-14(12,13)4-3-11-6-9-10-7-11/h6-8H,3-5H2,1-2H3
• InChIKey: RLBCMPPOCUFJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methylpropanesulfonyl)ethyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[2-(2-methylpropanesulfonyl)ethyl]-1,2,4-triazole
• Synonyms: 4-[2-(isobutylsulfonyl)ethyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8060871
• LogD (pH = 7.4): -0.8058183
• Log P: -0.80581486
• Molar Refractivity: 55.8543 cm^3
• Polarizability: 21.546787 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: -1.0
• LOG S: 0.06
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 5