N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
Chemical Structure Depiction of
N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide
Compound characteristics
| Compound ID: | A0070216 |
| Compound Name: | N-{[5-({2-[3-(4-bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}sulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-3-methylbenzamide |
| Molecular Weight: | 621.53 |
| Molecular Formula: | C29 H26 Br F N6 O2 S |
| Smiles: | Cc1cccc(c1)C(NCc1nnc(n1C)SCC(N1C(CC(c2ccc(cc2)[Br])=N1)c1ccc(cc1)F)=O)=O |
| Stereo: | RACEMIC MIXTURE |
| logP: | 5.3139 |
| logD: | 5.3139 |
| logSw: | -5.3534 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 77.332 |
| InChI Key: | UHTFMAWNNYNRCK-RUZDIDTESA-N |