rel-(1R,2R,5S)-2-{4-ethyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-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-{4-ethyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-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-{4-ethyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-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: | 8016-9918 |
| Compound Name: | rel-(1R,2R,5S)-2-{4-ethyl-3-[(5-phenyl-2H-tetrazol-2-yl)methyl]-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl}-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 413.46 |
| Molecular Formula: | C18 H19 N7 O3 S |
| Smiles: | CCN1C(Cn2nc(c3ccccc3)nn2)=NN(C1=S)[C@@H]1CC([C@H]2OC[C@@H]1O2)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.2676 |
| logD: | 1.2676 |
| logSw: | -2.1126 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 85.803 |
| InChI Key: | YNUJFARSOSVFDY-DXCKQFNASA-N |