1-(azepan-1-yl)-2-({4-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-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-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one
Compound characteristics
| Compound ID: | C592-2822 |
| Compound Name: | 1-(azepan-1-yl)-2-({4-(2,3-dimethylphenyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)ethan-1-one |
| Molecular Weight: | 437.61 |
| Molecular Formula: | C24 H31 N5 O S |
| Smiles: | Cc1cccc(c1C)n1c(Cc2cccn2C)nnc1SCC(N1CCCCCC1)=O |
| Stereo: | ACHIRAL |
| logP: | 4.4634 |
| logD: | 4.4501 |
| logSw: | -4.2414 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 45.009 |
| InChI Key: | IGCHWCXDUNAVCF-UHFFFAOYSA-N |