3-[3-(2-methoxyethyl)-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 481540
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: n1(c(nc(n1)CCOC)CSc1ccncc1)C1CS(=O)(=O)CC1
• Canonical SMILES: COCCc1nn(c(n1)CSc1ccncc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H20N4O3S2/c1-22-8-4-14-17-15(10-23-13-2-6-16-7-3-13)19(18-14)12-5-9-24(20,21)11-12/h2-3,6-7,12H,4-5,8-11H2,1H3
• InChIKey: LLMKSUZDDCHHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyethyl)-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[3-(2-methoxyethyl)-5-[(pyridin-4-ylsulfanyl)methyl]-1,2,4-triazol-1-yl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-({[1-(1,1-dioxidotetrahydro-3-thienyl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]methyl}thio)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.14179154
• LogD (pH = 7.4): -0.03731126
• Log P: -0.0357565
• Molar Refractivity: 105.1529 cm^3
• Polarizability: 36.84926 Å^3
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.76
• LOG S: -2.55
• Polar Surface Area: 86.97 Å^2
• Rotatable Bonds: 7