4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-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-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Compound characteristics
| Compound ID: | J031-0056 |
| Compound Name: | 4-({[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile |
| Molecular Weight: | 378.45 |
| Molecular Formula: | C20 H18 N4 O2 S |
| Smiles: | Cn1c(c2ccc3c(c2)OCCCO3)nnc1SCc1ccc(C#N)cc1 |
| Stereo: | ACHIRAL |
| logP: | 2.723 |
| logD: | 2.723 |
| logSw: | -2.9824 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 58.261 |
| InChI Key: | IXNSLGVMPRAYSF-UHFFFAOYSA-N |