| Canonical Smiles | CC1=C(C=CC(=C1)C2=NNN=N2)Cl |
|---|---|
| IUPAC Name | 5-(4-chloro-3-methylphenyl)-2H-tetrazole |
| InChIKey | ZUXHJWVZUVPRFT-UHFFFAOYSA-N |
| INCHI | 1S/C8H7ClN4/c1-5-4-6(2-3-7(5)9)8-10-12-13-11-8/h2-4H,1H3,(H,10,11,12,13) |
| Isomeric SMILES | CC1=C(C=CC(=C1)C2=NNN=N2)Cl |
| PubChem CID | 55255790 |
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 | Tetrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenyltetrazoles and derivatives |
| Alternative Parents | Toluenes Chlorobenzenes Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyltetrazole - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 194.620 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Exact Mass | 194.036 Da |
| Monoisotopic Mass | 194.036 Da |
| Topological Polar Surface Area | 54.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 178.000 |
| 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 |
