methyl 4-{2-[5-(3,4-dimethylphenyl)-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 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | C338-0546 |
| Compound Name: | methyl 4-{2-[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamido}benzoate |
| Molecular Weight: | 435.44 |
| Molecular Formula: | C22 H21 N5 O5 |
| Smiles: | Cc1ccc(cc1C)N1C(C2C(C1=O)N(CC(Nc1ccc(cc1)C(=O)OC)=O)N=N2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.4689 |
| logD: | 2.4688 |
| logSw: | -2.9006 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 101.696 |
| InChI Key: | NDWPKLAUBYQPOC-UHFFFAOYSA-N |