| Canonical Smiles | CC1=NC(=NN1)CCl.Cl |
|---|---|
| IUPAC Name | 3-(chloromethyl)-5-methyl-1H-1,2,4-triazole;hydrochloride |
| InChIKey | SFNDQQRCRPMLIO-UHFFFAOYSA-N |
| INCHI | 1S/C4H6ClN3.ClH/c1-3-6-4(2-5)8-7-3;/h2H2,1H3,(H,6,7,8);1H |
| Isomeric SMILES | CC1=NC(=NN1)CCl.Cl |
| PubChem CID | 66847411 |
| Molecular Weight | 168.02 |
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 | Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives Alkyl chlorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - 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 | 168.020 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Exact Mass | 167.002 Da |
| Monoisotopic Mass | 167.002 Da |
| Topological Polar Surface Area | 41.600 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 77.700 |
| 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 | 2 |
