rel-(1R,2R,5S)-2-[4-amino-3-(1H-pyrazol-1-yl)-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-amino-3-(1H-pyrazol-1-yl)-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-amino-3-(1H-pyrazol-1-yl)-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: | 8016-7641 |
| Compound Name: | rel-(1R,2R,5S)-2-[4-amino-3-(1H-pyrazol-1-yl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one |
| Molecular Weight: | 308.32 |
| Molecular Formula: | C11 H12 N6 O3 S |
| Smiles: | C1C([C@H]2OC[C@@H]([C@@H]1N1C(N(C(=N1)n1cccn1)N)=S)O2)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | -0.7936 |
| logD: | -0.7942 |
| logSw: | -0.7713 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 78.748 |
| InChI Key: | XTZXLEXHASYPSN-NBEYISGCSA-N |