N-(3-chloro-4-fluorophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Chemical Structure Depiction of
N-(3-chloro-4-fluorophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
N-(3-chloro-4-fluorophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
Compound characteristics
| Compound ID: | J031-2291 |
| Compound Name: | N-(3-chloro-4-fluorophenyl)-2-{[4-methyl-5-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide |
| Molecular Weight: | 462.93 |
| Molecular Formula: | C21 H20 Cl F N4 O3 S |
| Smiles: | Cc1cc2c(cc1c1nnc(n1C)SCC(Nc1ccc(c(c1)[Cl])F)=O)OCCCO2 |
| Stereo: | ACHIRAL |
| logP: | 3.5677 |
| logD: | 3.5596 |
| logSw: | -4.0007 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 64.354 |
| InChI Key: | CXWQGDLNBYASIU-UHFFFAOYSA-N |