N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide
Compound characteristics
| Compound ID: | C338-0623 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-4,5,6,6a-tetrahydropyrrolo[3,4-d][1,2,3]triazol-1(3aH)-yl]acetamide |
| Molecular Weight: | 459.82 |
| Molecular Formula: | C20 H15 Cl F N5 O5 |
| Smiles: | C(c1ccc2c(c1)OCO2)NC(CN1C2C(C(N(C2=O)c2ccc(c(c2)[Cl])F)=O)N=N1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 1.3313 |
| logD: | 1.3311 |
| logSw: | -2.8114 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 98.96 |
| InChI Key: | NGEPDCVDRGTSQX-UHFFFAOYSA-N |