6-[(2,5-dimethoxyphenyl)methyl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 748141
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n12c(sc(n2)Cc2c(ccc(c2)OC)OC)nnc1CC(C)C
• Canonical SMILES: COc1ccc(cc1Cc1nn2c(s1)nnc2CC(C)C)OC
• InChI: InChI=1S/C16H20N4O2S/c1-10(2)7-14-17-18-16-20(14)19-15(23-16)9-11-8-12(21-3)5-6-13(11)22-4/h5-6,8,10H,7,9H2,1-4H3
• InChIKey: WKTDIMYGRLQILD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,5-dimethoxyphenyl)methyl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(2,5-dimethoxyphenyl)methyl]-3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(2,5-dimethoxybenzyl)-3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.019493
• LogD (pH = 7.4): 3.019496
• Log P: 3.019496
• Molar Refractivity: 112.1315 cm^3
• Polarizability: 33.941303 Å^3
• Polar Surface Area: 61.54 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: 3.35
• LOG S: -4.49
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 6