| ALogP | 0.9 |
|---|
| Canonical Smiles | C1=NN(N=C1)CCBr |
|---|---|
| IUPAC Name | 2-(2-bromoethyl)triazole |
| InChIKey | PHXQLUBRRXUBQK-UHFFFAOYSA-N |
| INCHI | 1S/C4H6BrN3/c5-1-4-8-6-2-3-7-8/h2-3H,1,4H2 |
| Isomeric SMILES | C1=NN(N=C1)CCBr |
| PubChem CID | 55269715 |
| Molecular Weight | 176.01 |
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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 Organobromides Hydrocarbon derivatives Alkyl bromides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - 1,2,3-triazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - 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 | 176.010 g/mol |
|---|---|
| XLogP3 | 0.900 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 174.975 Da |
| Monoisotopic Mass | 174.975 Da |
| Topological Polar Surface Area | 30.700 Ų |
| Heavy Atom Count | 8 |
| Formal Charge | 0 |
| Complexity | 62.300 |
| 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 |
