3-{[3-(ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
Chemical Structure Depiction of
3-{[3-(ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
3-{[3-(ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
Compound characteristics
| Compound ID: | 8013-2292 |
| Compound Name: | 3-{[3-(ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide |
| Molecular Weight: | 454.46 |
| Molecular Formula: | C20 H18 N6 O5 S |
| Smiles: | CCOC(c1cc(c2ccccc2)sc1NC(c1c(C)[n-]n2c(c(C)n[n+]12)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 3.6197 |
| logD: | 3.5625 |
| logSw: | -3.9145 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.852 |
| InChI Key: | VKBSCXJOHZKZGJ-UHFFFAOYSA-N |