About 3-ethenyl-1-sulfanyl-1,2,4-triazole
3-ethenyl-1-sulfanyl-1,2,4-triazole (PubChem CID 23225434) has the molecular formula C4H5N3S
and a molecular weight of 127.17 g/mol. Its IUPAC name is 3-ethenyl-1-sulfanyl-1,2,4-triazole.
Molecular Properties
| Compound Name | 3-ethenyl-1-sulfanyl-1,2,4-triazole |
|---|
| PubChem CID | 23225434 |
|---|
| Molecular Formula | C4H5N3S |
|---|
| Molecular Weight | 127.17 g/mol |
|---|
| Exact Mass | 127.02 |
|---|
| IUPAC Name | 3-ethenyl-1-sulfanyl-1,2,4-triazole |
|---|
| SMILES | C=Cc1ncn(S)n1 |
|---|
| InChI | InChI=1S/C4H5N3S/c1-2-4-5-3-7(8)6-4/h2-3,8H,1H2 |
|---|
| InChIKey | WGBNAXRDVNVVQM-UHFFFAOYSA-N |
|---|
| XLogP | 0.61 |
|---|
| TPSA | 30.71 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 8 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 127.17 |
| LogP ≤ 5 | 0.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze 3-ethenyl-1-sulfanyl-1,2,4-triazole with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-ethenyl-1-sulfanyl-1,2,4-triazole?
The IUPAC name of 3-ethenyl-1-sulfanyl-1,2,4-triazole (CID 23225434) is 3-ethenyl-1-sulfanyl-1,2,4-triazole.
What is the SMILES notation for 3-ethenyl-1-sulfanyl-1,2,4-triazole?
The canonical SMILES for 3-ethenyl-1-sulfanyl-1,2,4-triazole is C=Cc1ncn(S)n1.
What is the InChIKey of 3-ethenyl-1-sulfanyl-1,2,4-triazole?
The InChIKey is WGBNAXRDVNVVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S/c1-2-4-5-3-7(8)6-4/h2-3,8H,1H2.
What are the key properties of 3-ethenyl-1-sulfanyl-1,2,4-triazole?
3-ethenyl-1-sulfanyl-1,2,4-triazole has a molecular weight of 127.17 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1-sulfanyl-1,2,4-triazole is sourced from PubChem (CID 23225434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).