2-[5-(4-methylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
Chemical Structure Depiction of
2-[5-(4-methylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
2-[5-(4-methylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-[3-(methylsulfanyl)phenyl]acetamide
Compound characteristics
| Compound ID: | C338-0123 |
| Compound Name: | 2-[5-(4-methylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-[3-(methylsulfanyl)phenyl]acetamide |
| Molecular Weight: | 409.47 |
| Molecular Formula: | C20 H19 N5 O3 S |
| Smiles: | Cc1ccc(cc1)N1C(C2C(C1=O)N(CC(Nc1cccc(c1)SC)=O)N=N2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.13 |
| logD: | 2.1299 |
| logSw: | -2.9456 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.522 |
| InChI Key: | ITAOHVYKECGUGB-UHFFFAOYSA-N |