rel-(1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-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-(4-methylphenyl)-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-(4-methylphenyl)-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: | 8017-1011 |
| Compound Name: | rel-(1R,2R,5S)-2-(4-ethyl-3-{[5-(4-methylphenyl)-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: | 427.48 |
| Molecular Formula: | C19 H21 N7 O3 S |
| Smiles: | CCN1C(Cn2nc(c3ccc(C)cc3)nn2)=NN(C1=S)[C@@H]1CC([C@H]2OC[C@@H]1O2)=O |
| Stereo: | RELATIVE |
| logP: | 1.796 |
| logD: | 1.796 |
| logSw: | -2.4403 |
| Hydrogen bond acceptors count: | 10 |
| Polar surface area: | 85.803 |
| InChI Key: | XAWWFIUGBZWPBZ-JCKWVBRZSA-N |