4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Chemical Structure Depiction of
4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Compound characteristics
| Compound ID: | J031-0139 |
| Compound Name: | 4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile |
| Molecular Weight: | 392.48 |
| Molecular Formula: | C21 H20 N4 O2 S |
| Smiles: | CCn1c(c2ccc3c(c2)OCCCO3)nnc1SCc1ccc(C#N)cc1 |
| Stereo: | ACHIRAL |
| logP: | 3.3375 |
| logD: | 3.3375 |
| logSw: | -3.4618 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 57.176 |
| InChI Key: | XFEVSGRMUJOSTI-UHFFFAOYSA-N |