3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-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-cyano-4,5,6,7-tetrahydro-1-benzothiophen-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-cyano-4,5,6,7-tetrahydro-1-benzothiophen-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: | 8013-1197 |
| Compound Name: | 3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-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: | 385.4 |
| Molecular Formula: | C16 H15 N7 O3 S |
| Smiles: | Cc1c(C(Nc2c(C#N)c3CCCCc3s2)=O)[n+]2nc(C)c([N+]([O-])=O)n2[n-]1 |
| Stereo: | ACHIRAL |
| logP: | 2.2613 |
| logD: | 0.5164 |
| logSw: | -2.5447 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 97.347 |
| InChI Key: | GAXVLFHTIPDYLN-UHFFFAOYSA-N |