| Canonical Smiles | CCC1=CN(N=N1)C2=CC(=C(C=C2)N)F |
|---|---|
| IUPAC Name | 4-(4-ethyltriazol-1-yl)-2-fluoroaniline |
| InChIKey | XJVFPQFPRSBRLW-UHFFFAOYSA-N |
| INCHI | 1S/C10H11FN4/c1-2-7-6-15(14-13-7)8-3-4-10(12)9(11)5-8/h3-6H,2,12H2,1H3 |
| Isomeric SMILES | CCC1=CN(N=N1)C2=CC(=C(C=C2)N)F |
| PubChem CID | 53242244 |
| Molecular Weight | 206.22 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Triazoles |
| Intermediate Tree Nodes | Phenyltriazoles |
| Direct Parent | Phenyl-1,2,3-triazoles |
| Alternative Parents | Aniline and substituted anilines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenyl-1,2,3-triazole - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 206.220 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Exact Mass | 206.097 Da |
| Monoisotopic Mass | 206.097 Da |
| Topological Polar Surface Area | 56.700 Ų |
| Heavy Atom Count | 15 |
| Formal Charge | 0 |
| Complexity | 214.000 |
| 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 |
