rel-(1R,2R,5S)-2-{3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one
Chemical Structure Depiction of
rel-(1R,2R,5S)-2-{3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one
rel-(1R,2R,5S)-2-{3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one
Compound characteristics
| Compound ID: | 8017-9288 |
| Compound Name: | rel-(1R,2R,5S)-2-{3-[(3,4-dimethylphenoxy)methyl]-4-phenyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 437.52 |
| Molecular Formula: | C23 H23 N3 O4 S |
| Smiles: | Cc1ccc(cc1C)OCC1=NN(C(N1c1ccccc1)=S)[C@H]1CC([C@@H]2OC[C@H]1O2)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 3.4509 |
| logD: | 3.4509 |
| logSw: | -3.7464 |
| Hydrogen bond acceptors count: | 8 |
| Polar surface area: | 54.32 |
| InChI Key: | VRIHDHNNTBPHFK-CZTZKLFOSA-N |