1-(azepan-1-yl)-2-({4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
Chemical Structure Depiction of
1-(azepan-1-yl)-2-({4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
1-(azepan-1-yl)-2-({4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
Compound characteristics
| Compound ID: | C592-2989 |
| Compound Name: | 1-(azepan-1-yl)-2-({4-(4-chlorophenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one |
| Molecular Weight: | 444 |
| Molecular Formula: | C22 H26 Cl N5 O S |
| Smiles: | Cn1cccc1Cc1nnc(n1c1ccc(cc1)[Cl])SCC(N1CCCCCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.189 |
| logD: | 4.1889 |
| logSw: | -4.5138 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 45.31 |
| InChI Key: | NGVPEPDAGWNEAW-UHFFFAOYSA-N |