ethyl 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Chemical Structure Depiction of
ethyl 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
ethyl 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Compound characteristics
| Compound ID: | C202-2304 |
| Compound Name: | ethyl 2-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-5-methyl-7-(4-nitrophenyl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate |
| Molecular Weight: | 558.41 |
| Molecular Formula: | C23 H20 Br N5 O5 S |
| Smiles: | CCOC(C1C(c2ccc(cc2)[N+]([O-])=O)n2c(NC=1C)nc(n2)SCC(c1ccc(cc1)[Br])=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.1786 |
| logD: | 5.0776 |
| logSw: | -5.0237 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 102.882 |
| InChI Key: | ORWXLAWKDAYMMM-FQEVSTJZSA-N |