1-(adamantan-1-yl)-2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(adamantan-1-yl)-2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(adamantan-1-yl)-2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | 8016-5776 |
| Compound Name: | 1-(adamantan-1-yl)-2-{[5-(3,4-dimethoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 489.64 |
| Molecular Formula: | C28 H31 N3 O3 S |
| Smiles: | COc1ccc(cc1OC)c1nnc(n1c1ccccc1)SCC(C12CC3CC(CC(C3)C2)C1)=O |
| Stereo: | ACHIRAL |
| logP: | 6.2121 |
| logD: | 6.2121 |
| logSw: | -5.6441 |
| Hydrogen bond acceptors count: | 7 |
| Polar surface area: | 53.254 |
| InChI Key: | ZMESWMQJTHJNCR-UHFFFAOYSA-N |