3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole
Chemical Structure Depiction of
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole
Compound characteristics
Compound ID: | J031-0140 |
Compound Name: | 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-5-{[(4-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole |
Molecular Weight: | 385.46 |
Molecular Formula: | C20 H20 F N3 O2 S |
Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCc1ccc(cc1)F |
Stereo: | ACHIRAL |
logP: | 3.7122 |
logD: | 3.7121 |
logSw: | -3.885 |
Hydrogen bond acceptors count: | 5 |
Polar surface area: | 40.12 |
InChI Key: | NFFSDXSDXLDHON-UHFFFAOYSA-N |