6-[2-(4-methylbenzenesulfonyl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 706266
• Molecular Formular: C15H18N4O2S2
• Molecular Mass: 350.45902
• Monoisotopic Mass: 350.08711784
• SMILES: n12c(sc(n1)CCS(=O)(=O)c1ccc(cc1)C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H18N4O2S2/c1-3-4-13-16-17-15-19(13)18-14(22-15)9-10-23(20,21)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: YLALPPQVCRRMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-methylbenzenesulfonyl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[2-(4-methylbenzenesulfonyl)ethyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-{2-[(4-methylphenyl)sulfonyl]ethyl}-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.903728
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6309836
• LogD (pH = 7.4): 2.6309862
• Log P: 2.6309862
• Molar Refractivity: 113.0947 cm^3
• Polarizability: 34.916744 Å^3
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -3.99
• Polar Surface Area: 77.22 Å^2
• Rotatable Bonds: 6