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 06:46:42 UTC |
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Update Date | 2021-09-26 23:00:59 UTC |
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HMDB ID | HMDB0249865 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine |
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Description | CGS 15943, also known as CGS 15943A, belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Based on a literature review a significant number of articles have been published on CGS 15943. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine 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 | NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1 InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16) |
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Synonyms | Value | Source |
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9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine | ChEBI | CGS 15943a | ChEBI | CGS-15943 | ChEBI | CGS15943 | ChEBI |
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Chemical Formula | C13H8ClN5O |
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Average Molecular Weight | 285.69 |
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Monoisotopic Molecular Weight | 285.0417376 |
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IUPAC Name | 9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine |
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Traditional Name | 9-chloro-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC2=C(C=C(Cl)C=C2)C2=NC(=NN12)C1=CC=CO1 |
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InChI Identifier | InChI=1S/C13H8ClN5O/c14-7-3-4-9-8(6-7)12-17-11(10-2-1-5-20-10)18-19(12)13(15)16-9/h1-6H,(H2,15,16) |
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InChI Key | MSJODEOZODDVGW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazanaphthalenes |
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Sub Class | Benzodiazines |
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Direct Parent | Quinazolinamines |
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Alternative Parents | |
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Substituents | - Quinazolinamine
- Triazolopyrimidine
- Aryl chloride
- Aryl halide
- Pyrimidine
- Benzenoid
- Azole
- Furan
- Heteroaromatic compound
- 1,2,4-triazole
- Triazole
- Oxacycle
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12 | 2840.2 | Semi standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12 | 2728.0 | Standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12 | 4154.5 | Standard polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C | 2780.0 | Semi standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C | 2829.3 | Standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C | 3656.2 | Standard polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12 | 2995.6 | Semi standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12 | 2894.9 | Standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12 | 4112.0 | Standard polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C | 3078.1 | Semi standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C | 3178.7 | Standard non polar | 33892256 | 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC2=CC=C(Cl)C=C2C2=NC(C3=CC=CO3)=NN12)[Si](C)(C)C(C)(C)C | 3631.8 | Standard 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 - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-2090000000-6a217d422bad494802cd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine 35V, Negative-QTOF | splash10-001i-0190000000-0a2d73866c1890e2dd6f | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 9-Chloro-2-(2-furyl)-(1,2,4)triazolo(1,5-c)quinazolin-5-imine 35V, Positive-QTOF | splash10-000i-0390000000-483f06a0af10080f6b21 | 2021-09-20 | HMDB team, MONA | View Spectrum |
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