methyl 3-{[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
Chemical Structure Depiction of
methyl 3-{[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
methyl 3-{[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
Compound characteristics
| Compound ID: | C433-0671 |
| Compound Name: | methyl 3-{[5-(3,4-dimethylphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate |
| Molecular Weight: | 422.44 |
| Molecular Formula: | C22 H22 N4 O5 |
| Smiles: | Cc1ccc(cc1C)N1C(C2C(C1=O)N(Cc1cc(ccc1OC)C(=O)OC)N=N2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.9579 |
| logD: | 2.9578 |
| logSw: | -3.0344 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 86.177 |
| InChI Key: | ZAEFKBAALWCNRM-UHFFFAOYSA-N |