methyl 2-{2-[5-(4-chlorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
Chemical Structure Depiction of
methyl 2-{2-[5-(4-chlorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
methyl 2-{2-[5-(4-chlorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | Y508-4362 |
| Compound Name: | methyl 2-{2-[5-(4-chlorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate |
| Molecular Weight: | 441.83 |
| Molecular Formula: | C20 H16 Cl N5 O5 |
| Smiles: | COC(c1ccccc1NC(CN1C2C(C(N(C2=O)c2ccc(cc2)[Cl])=O)N=N1)=O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.5649 |
| logD: | 1.5503 |
| logSw: | -2.9214 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.998 |
| InChI Key: | SOKOTAMBDGNLTM-UHFFFAOYSA-N |