| Canonical Smiles | CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F |
|---|---|
| IUPAC Name | 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfanyl]-3H-benzimidazol-5-ol |
| InChIKey | KLUQLARNZLTQBV-UHFFFAOYSA-N |
| INCHI | 1S/C16H14F3N3O2S/c1-9-13(20-5-4-14(9)24-8-16(17,18)19)7-25-15-21-11-3-2-10(23)6-12(11)22-15/h2-6,23H,7-8H2,1H3,(H,21,22) |
| Isomeric SMILES | CC1=C(C=CN=C1CSC2=NC3=C(N2)C=C(C=C3)O)OCC(F)(F)F |
| PubChem CID | 71749087 |
| Molecular Weight | 369.36 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzimidazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzimidazoles |
| Alternative Parents | Methylpyridines Alkylarylthioethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Imidazoles Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzimidazole - Aryl thioether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Methylpyridine - Alkylarylthioether - Phenol - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Imidazole - Ether - Azacycle - Sulfenyl compound - Thioether - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Alkyl halide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). |
| External Descriptors | Not available |
| Molecular Weight | 369.400 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 5 |
| Exact Mass | 369.076 Da |
| Monoisotopic Mass | 369.076 Da |
| Topological Polar Surface Area | 96.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 443.000 |
| 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 |
