1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(3-chloro-4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
Chemical Structure Depiction of
1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(3-chloro-4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(3-chloro-4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione
Compound characteristics
| Compound ID: | L108-0406 |
| Compound Name: | 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(3-chloro-4-fluorophenyl)-3a,6a-dihydropyrrolo[3,4-d][1,2,3]triazole-4,6(1H,5H)-dione |
| Molecular Weight: | 470.8 |
| Molecular Formula: | C20 H12 Cl F N6 O5 |
| Smiles: | C(c1nc(c2ccc3c(c2)OCO3)no1)N1C2C(C(N(C2=O)c2ccc(c(c2)[Cl])F)=O)N=N1 |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.6327 |
| logD: | 2.6324 |
| logSw: | -3.4764 |
| Hydrogen bond acceptors count: | 11 |
| Polar surface area: | 105.831 |
| InChI Key: | ZYKXQBDURDNIMP-UHFFFAOYSA-N |