1-(adamantan-1-yl)-2-{[4-ethyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(adamantan-1-yl)-2-{[4-ethyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(adamantan-1-yl)-2-{[4-ethyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | 8016-5773 |
| Compound Name: | 1-(adamantan-1-yl)-2-{[4-ethyl-5-(3-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 426.54 |
| Molecular Formula: | C22 H26 N4 O3 S |
| Smiles: | CCn1c(c2cccc(c2)[N+]([O-])=O)nnc1SCC(C12CC3CC(CC(C3)C2)C1)=O |
| Stereo: | ACHIRAL |
| logP: | 5.6972 |
| logD: | 5.6972 |
| logSw: | -5.4753 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 70.627 |
| InChI Key: | BXGUFJHDCMDCPJ-UHFFFAOYSA-N |