4-({[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Chemical Structure Depiction of
4-({[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
4-({[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
Compound characteristics
| Compound ID: | J031-1740 |
| Compound Name: | 4-({[4-cyclopropyl-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile |
| Molecular Weight: | 404.49 |
| Molecular Formula: | C22 H20 N4 O2 S |
| Smiles: | C1COc2ccc(cc2OC1)c1nnc(n1C1CC1)SCc1ccc(C#N)cc1 |
| Stereo: | ACHIRAL |
| logP: | 3.4679 |
| logD: | 3.4679 |
| logSw: | -3.7631 |
| Hydrogen bond acceptors count: | 6 |
| Polar surface area: | 58.087 |
| InChI Key: | AAEROSWXFRQWKZ-UHFFFAOYSA-N |