Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:40:09 UTC |
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Update Date | 2021-09-26 22:57:27 UTC |
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HMDB ID | HMDB0247644 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile |
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Description | 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. Based on a literature review a significant number of articles have been published on 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | N#CC1=CC(=CC=C1)C1=NC(=NO1)C1=CN=CC=C1 InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H |
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Synonyms | Value | Source |
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3-(3-(Pyridine-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile | HMDB |
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Chemical Formula | C14H8N4O |
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Average Molecular Weight | 248.245 |
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Monoisotopic Molecular Weight | 248.069810894 |
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IUPAC Name | 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile |
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Traditional Name | 3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]benzonitrile |
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CAS Registry Number | Not Available |
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SMILES | N#CC1=CC(=CC=C1)C1=NC(=NO1)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C14H8N4O/c15-8-10-3-1-4-11(7-10)14-17-13(18-19-14)12-5-2-6-16-9-12/h1-7,9H |
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InChI Key | HGFXDSQLRSWUBO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyloxadiazoles. These are polycyclic aromatic compounds containing a benzene ring linked to a 1,2,4-oxadiazole ring through a CC or CN bond. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Oxadiazoles |
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Direct Parent | Phenyloxadiazoles |
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Alternative Parents | |
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Substituents | - Phenyl-1,2,4-oxadiazole
- Benzonitrile
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Carbonitrile
- Nitrile
- Azacycle
- Oxacycle
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Cyanide
- Hydrocarbon derivative
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ba-3980000000-97f09d13a372ccf3c762 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile 10V, Positive-QTOF | splash10-0002-0090000000-d008b9f673fa846d2e18 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile 20V, Positive-QTOF | splash10-0002-0090000000-d008b9f673fa846d2e18 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile 40V, Positive-QTOF | splash10-0002-0950000000-a8440e2e6b69b0a865c7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile 10V, Negative-QTOF | splash10-0002-0090000000-084a756dd949d824f5f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile 20V, Negative-QTOF | splash10-0002-0090000000-084a756dd949d824f5f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-(3-(Pyridin-3-yl)-1,2,4-oxadiazol-5-yl)benzonitrile 40V, Negative-QTOF | splash10-0002-0690000000-d8b7ce5a48f362ca0799 | 2021-10-12 | Wishart Lab | View Spectrum |
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