3-[5-(5-chlorothiophen-2-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 865067
• Molecular Formular: C15H18ClN3O2S2
• Molecular Mass: 371.90532
• Monoisotopic Mass: 371.05289651
• SMILES: c1(n(nc(n1)C1CCCC1)C1CS(=O)(=O)CC1)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1nc(nn1C1CCS(=O)(=O)C1)C1CCCC1
• InChI: InChI=1S/C15H18ClN3O2S2/c16-13-6-5-12(22-13)15-17-14(10-3-1-2-4-10)18-19(15)11-7-8-23(20,21)9-11/h5-6,10-11H,1-4,7-9H2
• InChIKey: OGXNXBKCHZGASW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(5-chlorothiophen-2-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[5-(5-chlorothiophen-2-yl)-3-cyclopentyl-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 5-(5-chloro-2-thienyl)-3-cyclopentyl-1-(1,1-dioxidotetrahydro-3-thienyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8434813
• LogD (pH = 7.4): 2.8434916
• Log P: 2.8434916
• Molar Refractivity: 111.8683 cm^3
• Polarizability: 36.41196 Å^3
• Polar Surface Area: 64.85 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: 2.66
• LOG S: -4.18
• Polar Surface Area: 64.85 Å^2
• Rotatable Bonds: 3