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

• ChemBase ID: 354542
• Molecular Formular: C8H14N4O2S
• Molecular Mass: 230.28736
• Monoisotopic Mass: 230.08374671
• SMILES: S(=O)(=O)(N1CCCC1)CCn1cnnc1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1cnnc1
• InChI: InChI=1S/C8H14N4O2S/c13-15(14,12-3-1-2-4-12)6-5-11-7-9-10-8-11/h7-8H,1-6H2
• InChIKey: CXKXOZCAMXOJJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyrrolidine-1-sulfonyl)ethyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 4-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,4-triazole
• Synonyms: 4-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5837075
• LogD (pH = 7.4): -1.5834389
• Log P: -1.5834354
• Molar Refractivity: 57.6818 cm^3
• Polarizability: 21.999094 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.96
• LOG S: -1.37
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 3