methyl 4-{2-[4-amino-3-(methylsulfanyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamido}benzoate
Chemical Structure Depiction of
methyl 4-{2-[4-amino-3-(methylsulfanyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamido}benzoate
methyl 4-{2-[4-amino-3-(methylsulfanyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamido}benzoate
Compound characteristics
| Compound ID: | 8008-5612 |
| Compound Name: | methyl 4-{2-[4-amino-3-(methylsulfanyl)-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamido}benzoate |
| Molecular Weight: | 353.42 |
| Molecular Formula: | C13 H15 N5 O3 S2 |
| Smiles: | COC(c1ccc(cc1)NC(CN1C(N(C(=N1)SC)N)=S)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.6163 |
| logD: | 1.6162 |
| logSw: | -2.3757 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 80.631 |
| InChI Key: | KMCFQNUVXZAARO-UHFFFAOYSA-N |