| Canonical Smiles | CSC1=NNC(=N1)Cl |
|---|---|
| IUPAC Name | 5-chloro-3-methylsulfanyl-1H-1,2,4-triazole |
| InChIKey | OHSLSIPPSDHLTR-UHFFFAOYSA-N |
| INCHI | 1S/C3H4ClN3S/c1-8-3-5-2(4)6-7-3/h1H3,(H,5,6,7) |
| Isomeric SMILES | CSC1=NNC(=N1)Cl |
| PubChem CID | 307979 |
| Molecular Weight | 149.6 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Alkylarylthioethers Aryl chlorides Triazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Aryl thioether - Alkylarylthioether - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Sulfenyl compound - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
| Molecular Weight | 149.600 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 148.981 Da |
| Monoisotopic Mass | 148.981 Da |
| Topological Polar Surface Area | 66.900 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 80.900 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
