3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
Chemical Structure Depiction of
3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-0077 |
| Compound Name: | 3-{[(4-bromophenyl)methyl]sulfanyl}-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazole |
| Molecular Weight: | 432.34 |
| Molecular Formula: | C19 H18 Br N3 O2 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCc1ccc(cc1)[Br] |
| Stereo: | ACHIRAL |
| logP: | 3.9025 |
| logD: | 3.9025 |
| logSw: | -3.9827 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 41.205 |
| InChI Key: | ZKWINHVSQZJKCG-UHFFFAOYSA-N |