| Canonical Smiles | C1(=NC(=NN1)N)C(F)F |
|---|---|
| IUPAC Name | 5-(difluoromethyl)-1H-1,2,4-triazol-3-amine |
| InChIKey | AEQYPFRFKQHBER-UHFFFAOYSA-N |
| INCHI | 1S/C3H4F2N4/c4-1(5)2-7-3(6)9-8-2/h1H,(H3,6,7,8,9) |
| Isomeric SMILES | C1(=NC(=NN1)N)C(F)F |
| PubChem CID | 24702356 |
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 Primary amines Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - 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 | 134.090 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 1 |
| Exact Mass | 134.04 Da |
| Monoisotopic Mass | 134.04 Da |
| Topological Polar Surface Area | 67.600 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 97.800 |
| 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 |
