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

• ChemBase ID: 734225
• Molecular Formular: C14H19N5O3S2
• Molecular Mass: 369.46236
• Monoisotopic Mass: 369.09293149
• SMILES: n1(c(nc(n1)COCC)CSc1ncccn1)C1CS(=O)(=O)CC1
• Canonical SMILES: CCOCc1nn(c(n1)CSc1ncccn1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H19N5O3S2/c1-2-22-8-12-17-13(9-23-14-15-5-3-6-16-14)19(18-12)11-4-7-24(20,21)10-11/h3,5-6,11H,2,4,7-10H2,1H3
• InChIKey: PRQFCJJKKIQFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.010373373
• LogD (pH = 7.4): 0.010444715
• Log P: 0.010445624
• Molar Refractivity: 103.9693 cm^3
• Polarizability: 36.104774 Å^3
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.16
• LOG S: -3.07
• Polar Surface Area: 99.86 Å^2
• Rotatable Bonds: 7