3-{[2-(4-chloro-3-methylphenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
Chemical Structure Depiction of
3-{[2-(4-chloro-3-methylphenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
3-{[2-(4-chloro-3-methylphenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0044 |
| Compound Name: | 3-{[2-(4-chloro-3-methylphenoxy)ethyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole |
| Molecular Weight: | 431.94 |
| Molecular Formula: | C21 H22 Cl N3 O3 S |
| Smiles: | Cc1cc(ccc1[Cl])OCCSc1nnc(c2ccc3c(c2)OCCCO3)n1C |
| Stereo: | ACHIRAL |
| logP: | 4.5007 |
| logD: | 4.5007 |
| logSw: | -4.7136 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 48.623 |
| InChI Key: | WJEIDMUUVJJCRS-UHFFFAOYSA-N |