methyl 3-{[5-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate
methyl 3-{[5-(4-ethoxyphenyl)-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: | C433-0455 |
| Compound Name: | methyl 3-{[5-(4-ethoxyphenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate |
| Molecular Weight: | 438.44 |
| Molecular Formula: | C22 H22 N4 O6 |
| Smiles: | CCOc1ccc(cc1)N1C(C2C(C1=O)N(Cc1cc(ccc1OC)C(=O)OC)N=N2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.1944 |
| logD: | 2.1942 |
| logSw: | -2.7551 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 93.3 |
| InChI Key: | ZGRKXTARGPVNML-UHFFFAOYSA-N |