HuagongsheHuagongshe Chemistry Print Report · For research reference only
5-(1-Benzothiophen-3-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
IVK/1266319 · Albb-003201 · 5-(3-benzothiophenyl)-4-methyl-2H-1,2,4-triazole-3-thione · 5-(benzothiophen-3-yl)-4-methyl-2H-1,2,4-triazole-3-thione · 5-(1-benzothiophen-3-yl)-4-methyl-2H-1,2,4-triazole-3-thione · 5-(Benzo[b]thiophen-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol · 3H-1,2,4-Triazole-3-thione, 5-benzo[b]thien-3-yl-2,4-dihydro-4-methyl- · 5-(1-benzothien-3-yl)-4-methyl-4H-1,2,4-triazole-3-thiol(SALTDATA: FREE)
Identifiers & Physical Properties
| CAS No. | 588687-45-0 |
|---|---|
| Molecular formula | C11H9N3S2 |
| Average molar mass | 247.3 g/mol |
| Monoisotopic mass | 247.02378965 g/mol |
| SMILES | Cn1c(-c2csc3ccccc23)n[nH]c1=S |
| InChIKey | HYAGAYJNXSBVSP-UHFFFAOYSA-N |
| PubChem CID | 3728126 |
| DTXSID | DTXSID60395606 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 88 |
| Hydrogen bond donors | 1 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 342 |
| Boiling point | 375.8±34.0 °C(Predicted) |
| Density | 1.48±0.1 g/cm3(Predicted) |
| pKa (acidity coefficient) | 8.75±0.20(Predicted) |