2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Chemical Structure Depiction of
2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
Compound characteristics
| Compound ID: | C338-0582 |
| Compound Name: | 2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide |
| Molecular Weight: | 459.82 |
| Molecular Formula: | C20 H15 Cl F N5 O5 |
| Smiles: | C(C(Nc1ccc2c(c1)OCCO2)=O)N1C2C(C(N(C2=O)c2ccc(c(c2)[Cl])F)=O)N=N1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 0.813 |
| logD: | 0.8128 |
| logSw: | -2.6994 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 96.345 |
| InChI Key: | VDYQLVDKAIFZDT-UHFFFAOYSA-N |