methyl 3-{[5-(3,4-difluorophenyl)-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-difluorophenyl)-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-difluorophenyl)-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: | C433-0563 |
| Compound Name: | methyl 3-{[5-(3,4-difluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]methyl}-4-methoxybenzoate |
| Molecular Weight: | 430.37 |
| Molecular Formula: | C20 H16 F2 N4 O5 |
| Smiles: | COC(c1ccc(c(CN2C3C(C(N(C3=O)c3ccc(c(c3)F)F)=O)N=N2)c1)OC)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.1934 |
| logD: | 2.193 |
| logSw: | -2.7431 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 86.177 |
| InChI Key: | ICXKDMNISLCUNS-UHFFFAOYSA-N |