3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-{1-[(2,4-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}adamantane-1-carboxamide
Chemical Structure Depiction of
3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-{1-[(2,4-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}adamantane-1-carboxamide
3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-{1-[(2,4-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}adamantane-1-carboxamide
Compound characteristics
| Compound ID: | Y508-9586 |
| Compound Name: | 3-(5-bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-{1-[(2,4-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl}adamantane-1-carboxamide |
| Molecular Weight: | 623.34 |
| Molecular Formula: | C25 H26 Br Cl2 N7 O3 |
| Smiles: | Cc1c(c(C)n(Cc2ccc(cc2[Cl])[Cl])n1)NC(C12CC3CC(C1)CC(C3)(C2)n1c(nc(n1)[N+]([O-])=O)[Br])=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.5044 |
| logD: | 5.5018 |
| logSw: | -5.8551 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 93.738 |
| InChI Key: | TXTKSYWEIBDFEN-UHFFFAOYSA-N |