(2Z)-2-[(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-ylidene]hydrazine-1-carbothioamide
Chemical Structure Depiction of
(2Z)-2-[(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-ylidene]hydrazine-1-carbothioamide
(2Z)-2-[(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-ylidene]hydrazine-1-carbothioamide
Compound characteristics
| Compound ID: | 8017-0420 |
| Compound Name: | (2Z)-2-[(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-ylidene]hydrazine-1-carbothioamide |
| Molecular Weight: | 500.6 |
| Molecular Formula: | C20 H24 N10 O2 S2 |
| Smiles: | CCN1C(Cn2nc(c3ccc(C)cc3)nn2)=NN(C1=S)[C@H]1C/C([C@@H]2OC[C@H]1O2)=N/NC(N)=S |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.1877 |
| logD: | 2.1876 |
| logSw: | -2.6562 |
| Hydrogen bond acceptors count: | 11 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 113.665 |
| InChI Key: | XBXYAPSMELSIRP-PEKGJTLLSA-N |