6-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 830776
• Molecular Formular: C15H14N4O3S
• Molecular Mass: 330.36166
• Monoisotopic Mass: 330.07866133
• SMILES: n12c(sc(n2)Cc2cc3c(OCO3)cc2)nnc1C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1nc(s2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N4O3S/c1-2-11(20-5-1)14-16-17-15-19(14)18-13(23-15)7-9-3-4-10-12(6-9)22-8-21-10/h3-4,6,11H,1-2,5,7-8H2
• InChIKey: YTVFYZHJWHUXDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-ylmethyl)-3-(oxolan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(1,3-benzodioxol-5-ylmethyl)-3-(tetrahydrofuran-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9695804
• LogD (pH = 7.4): 1.9695805
• Log P: 1.9695805
• Molar Refractivity: 104.9352 cm^3
• Polarizability: 31.49135 Å^3
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.59
• LOG S: -2.97
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 3