| Canonical Smiles | CCC1=NNC(=S)N1C(C)C |
|---|---|
| IUPAC Name | 3-ethyl-4-propan-2-yl-1H-1,2,4-triazole-5-thione |
| InChIKey | QWSRQDOKMZEDAI-UHFFFAOYSA-N |
| INCHI | 1S/C7H13N3S/c1-4-6-8-9-7(11)10(6)5(2)3/h5H,4H2,1-3H3,(H,9,11) |
| Isomeric SMILES | CCC1=NNC(=S)N1C(C)C |
| PubChem CID | 25219010 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Triazoles |
| Alternative Parents | Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Triazoline - Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. |
| External Descriptors | Not available |
| Molecular Weight | 171.270 g/mol |
|---|---|
| XLogP3 | 1.200 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 171.083 Da |
| Monoisotopic Mass | 171.083 Da |
| Topological Polar Surface Area | 59.700 Ų |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Complexity | 198.000 |
| 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 |
