3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-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-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide
3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-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: | 8013-2033 |
| Compound Name: | 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]-2,6-dimethyl-7-nitro[1,2,3]triazolo[2,1-a][1,2,3]triazol-4-ium-1-ide |
| Molecular Weight: | 410.39 |
| Molecular Formula: | C18 H18 N8 O4 |
| Smiles: | CC1=C(C(N(c2ccccc2)N1C)=O)NC(c1c(C)[n-]n2c(c(C)n[n+]12)[N+]([O-])=O)=O |
| Stereo: | ACHIRAL |
| logP: | 0.1816 |
| logD: | 0.0209 |
| logSw: | -1.4551 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 100.957 |
| InChI Key: | RITWSGZQIAZRFF-UHFFFAOYSA-N |