6-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 684211
• Molecular Formular: C14H14N4O3S
• Molecular Mass: 318.35096
• Monoisotopic Mass: 318.07866133
• SMILES: n12c(sc(n1)COc1cc3c(OCO3)cc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N4O3S/c1-2-3-12-15-16-14-18(12)17-13(22-14)7-19-9-4-5-10-11(6-9)21-8-20-10/h4-6H,2-3,7-8H2,1H3
• InChIKey: HCGQNXZDIAPBDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(2H-1,3-benzodioxol-5-yloxy)methyl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[(1,3-benzodioxol-5-yloxy)methyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3536139
• LogD (pH = 7.4): 2.3536165
• Log P: 2.3536165
• Molar Refractivity: 101.6636 cm^3
• Polarizability: 30.368696 Å^3
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.82
• LOG S: -3.93
• Polar Surface Area: 70.77 Å^2
• Rotatable Bonds: 5