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 14:13:11 UTC |
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Update Date | 2021-09-26 23:09:01 UTC |
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HMDB ID | HMDB0254773 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- |
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Description | 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-, also known as MRK-409, belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. Based on a literature review very few articles have been published on 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,4-triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1h-1,2,4-triazol-5-yl)methoxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- 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 | CN1N=CN=C1COC1=NN2C(C=C1C1CCC1)=NN=C2C1=C(F)C=CC=C1F InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3 |
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Synonyms | |
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Chemical Formula | C19H17F2N7O |
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Average Molecular Weight | 397.39 |
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Monoisotopic Molecular Weight | 397.146264521 |
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IUPAC Name | 5-({[7-cyclobutyl-3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1H-1,2,4-triazole |
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Traditional Name | 5-({[7-cyclobutyl-3-(2,6-difluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy}methyl)-1-methyl-1,2,4-triazole |
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CAS Registry Number | Not Available |
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SMILES | CN1N=CN=C1COC1=NN2C(C=C1C1CCC1)=NN=C2C1=C(F)C=CC=C1F |
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InChI Identifier | InChI=1S/C19H17F2N7O/c1-27-16(22-10-23-27)9-29-19-12(11-4-2-5-11)8-15-24-25-18(28(15)26-19)17-13(20)6-3-7-14(17)21/h3,6-8,10-11H,2,4-5,9H2,1H3 |
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InChI Key | GOIFCXRIFSYPFG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group. |
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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 | Triazoles |
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Direct Parent | Phenyl-1,2,4-triazoles |
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Alternative Parents | |
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Substituents | - Phenyl-1,2,4-triazole
- Triazolopyridazine
- Alkyl aryl ether
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Pyridazine
- Heteroaromatic compound
- Azacycle
- Ether
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organofluoride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- | CN1N=CN=C1COC1=NN2C(C=C1C1CCC1)=NN=C2C1=C(F)C=CC=C1F | 3465.2 | Standard polar | 33892256 | 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- | CN1N=CN=C1COC1=NN2C(C=C1C1CCC1)=NN=C2C1=C(F)C=CC=C1F | 3184.1 | Standard non polar | 33892256 | 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- | CN1N=CN=C1COC1=NN2C(C=C1C1CCC1)=NN=C2C1=C(F)C=CC=C1F | 3210.0 | Semi standard non polar | 33892256 |
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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 - 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- GC-MS (Non-derivatized) - 70eV, Positive | splash10-055v-7859000000-031014b008b1501f2ccb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,4-Triazolo(4,3-b)pyridazine, 7-cyclobutyl-3-(2,6-difluorophenyl)-6-((1-methyl-1H-1,2,4-triazol-5-yl)methoxy)- GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
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