1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Chemical Structure Depiction of
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one
Compound characteristics
| Compound ID: | J031-0008 |
| Compound Name: | 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-{[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}ethan-1-one |
| Molecular Weight: | 453.52 |
| Molecular Formula: | C23 H23 N3 O5 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCC(c1ccc2c(c1)OCCCO2)=O |
| Stereo: | ACHIRAL |
| logP: | 2.6373 |
| logD: | 2.6373 |
| logSw: | -2.8896 |
| Hydrogen bond acceptors count: | 9 |
| Polar surface area: | 70.606 |
| InChI Key: | BSBKRLRLGBCDFW-UHFFFAOYSA-N |