6-[2-(3,4-dimethoxyphenyl)ethyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 709537
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n12c(sc(n2)CCc2cc(c(cc2)OC)OC)nnc1C(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCc1sc2n(n1)c(nn2)C(C)C
• InChI: InChI=1S/C16H20N4O2S/c1-10(2)15-17-18-16-20(15)19-14(23-16)8-6-11-5-7-12(21-3)13(9-11)22-4/h5,7,9-10H,6,8H2,1-4H3
• InChIKey: ZMHCGXQVEYJLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[2-(3,4-dimethoxyphenyl)ethyl]-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-[2-(3,4-dimethoxyphenyl)ethyl]-3-isopropyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2754607
• LogD (pH = 7.4): 3.275463
• Log P: 3.275463
• Molar Refractivity: 112.1574 cm^3
• Polarizability: 33.86791 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: 3.09
• LOG S: -4.26
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 6