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

• ChemBase ID: 562339
• Molecular Formular: C15H18N4O2S
• Molecular Mass: 318.39402
• Monoisotopic Mass: 318.11504684
• SMILES: n12c(sc(n2)Cc2c(cc(cc2)OC)OC)nnc1C(C)C
• Canonical SMILES: COc1cc(OC)ccc1Cc1nn2c(s1)nnc2C(C)C
• InChI: InChI=1S/C15H18N4O2S/c1-9(2)14-16-17-15-19(14)18-13(22-15)7-10-5-6-11(20-3)8-12(10)21-4/h5-6,8-9H,7H2,1-4H3
• InChIKey: HGCGGSMSXXMWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,4-dimethoxyphenyl)methyl]-3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-[(2,4-dimethoxyphenyl)methyl]-3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(2,4-dimethoxybenzyl)-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): 2.830892
• LogD (pH = 7.4): 2.8308945
• Log P: 2.8308945
• Molar Refractivity: 107.5564 cm^3
• Polarizability: 32.10859 Å^3
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.64
• LOG S: -3.78
• Polar Surface Area: 61.54 Å^2
• Rotatable Bonds: 5