ethyl 2-{2-[5-(3,4-difluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
Chemical Structure Depiction of
ethyl 2-{2-[5-(3,4-difluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
ethyl 2-{2-[5-(3,4-difluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | C338-0452 |
| Compound Name: | ethyl 2-{2-[5-(3,4-difluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate |
| Molecular Weight: | 457.39 |
| Molecular Formula: | C21 H17 F2 N5 O5 |
| Smiles: | CCOC(c1ccccc1NC(CN1C2C(C(N(C2=O)c2ccc(c(c2)F)F)=O)N=N1)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.8819 |
| logD: | 1.8672 |
| logSw: | -2.9365 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.578 |
| InChI Key: | WRUIBFRMSNSWCK-UHFFFAOYSA-N |