3-(benzylsulfanyl)-4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazole
Chemical Structure Depiction of
3-(benzylsulfanyl)-4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazole
3-(benzylsulfanyl)-4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazole
Compound characteristics
| Compound ID: | J031-1736 |
| Compound Name: | 3-(benzylsulfanyl)-4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazole |
| Molecular Weight: | 379.48 |
| Molecular Formula: | C21 H21 N3 O2 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCc1ccccc1 |
| Stereo: | ACHIRAL |
| logP: | 3.8135 |
| logD: | 3.8135 |
| logSw: | -4.1039 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 41.031 |
| InChI Key: | ATQQAHGHOOJJLL-UHFFFAOYSA-N |