1,1'-{[2-chloro-5-(trifluoromethyl)-1,3-phenylene]bis[azanediyl(2-oxoethane-2,1-diyl)]}bis(N-nitro-1H-1,2,4-triazol-4-ium-4-aminide)
Chemical Structure Depiction of
1,1'-{[2-chloro-5-(trifluoromethyl)-1,3-phenylene]bis[azanediyl(2-oxoethane-2,1-diyl)]}bis(N-nitro-1H-1,2,4-triazol-4-ium-4-aminide)
1,1'-{[2-chloro-5-(trifluoromethyl)-1,3-phenylene]bis[azanediyl(2-oxoethane-2,1-diyl)]}bis(N-nitro-1H-1,2,4-triazol-4-ium-4-aminide)
Compound characteristics
| Compound ID: | 8009-9244 |
| Compound Name: | 1,1'-{[2-chloro-5-(trifluoromethyl)-1,3-phenylene]bis[azanediyl(2-oxoethane-2,1-diyl)]}bis(N-nitro-1H-1,2,4-triazol-4-ium-4-aminide) |
| Molecular Weight: | 548.78 |
| Molecular Formula: | C15 H12 Cl F3 N12 O6 |
| Smiles: | C(C(Nc1cc(cc(c1[Cl])NC(Cn1c[n+](cn1)[N-][N+]([O-])=O)=O)C(F)(F)F)=O)n1c[n+](cn1)[N-][N+]([O-])=O |
| Stereo: | ACHIRAL |
| logP: | -0.3332 |
| logD: | -0.3434 |
| logSw: | -3.0051 |
| Hydrogen bond acceptors count: | 16 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 177.776 |
| InChI Key: | BPRVCHGEQPEFOF-UHFFFAOYSA-N |