Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:59:51 UTC |
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Update Date | 2021-09-26 22:52:57 UTC |
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HMDB ID | HMDB0244869 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-1,2,4-Triazole-3-carboxamide |
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Description | 1H-1,2,4-triazole-3-carboxamide belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. Based on a literature review a significant number of articles have been published on 1H-1,2,4-triazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-1,2,4-triazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-1,2,4-Triazole-3-carboxamide 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 | InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7) |
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Synonyms | Value | Source |
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1,2,4-Triazole-3-carboxamide | MeSH |
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Chemical Formula | C3H4N4O |
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Average Molecular Weight | 112.092 |
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Monoisotopic Molecular Weight | 112.038510765 |
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IUPAC Name | 1H-1,2,4-triazole-5-carboxamide |
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Traditional Name | 2H-1,2,4-triazole-3-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | NC(=O)C1=NC=NN1 |
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InChI Identifier | InChI=1S/C3H4N4O/c4-2(8)3-5-1-6-7-3/h1H,(H2,4,8)(H,5,6,7) |
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InChI Key | ZEWJFUNFEABPGL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 2-heteroaryl carboxamides. 2-Heteroaryl carboxamides are compounds containing a heteroaromatic ring that carries a carboxamide group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | 2-heteroaryl carboxamides |
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Alternative Parents | |
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Substituents | - 2-heteroaryl carboxamide
- Heteroaromatic compound
- 1,2,4-triazole
- Azole
- Primary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=NC=N[NH]1 | 1525.2 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=NC=N[NH]1 | 1537.5 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #1 | C[Si](C)(C)NC(=O)C1=NC=N[NH]1 | 2667.9 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1N=CN=C1C(N)=O | 1340.2 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1N=CN=C1C(N)=O | 1356.1 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TMS,isomer #2 | C[Si](C)(C)N1N=CN=C1C(N)=O | 2560.7 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C | 1463.2 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C | 1701.6 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C | 2450.7 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C | 1469.0 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C | 1483.0 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TMS,isomer #2 | C[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C | 2454.2 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C)[Si](C)(C)C | 1629.3 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C)[Si](C)(C)C | 1650.6 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,3TMS,isomer #1 | C[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C)[Si](C)(C)C | 1986.2 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=NC=N[NH]1 | 1745.6 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=NC=N[NH]1 | 1697.3 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC(=O)C1=NC=N[NH]1 | 2832.2 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=CN=C1C(N)=O | 1633.3 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=CN=C1C(N)=O | 1554.0 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=CN=C1C(N)=O | 2594.6 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C(C)(C)C | 1956.8 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C(C)(C)C | 2078.2 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=N[NH]1)[Si](C)(C)C(C)(C)C | 2560.0 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C | 1960.5 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C | 1862.0 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C | 2497.0 | Standard polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2289.9 | Semi standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2224.3 | Standard non polar | 33892256 | 1H-1,2,4-Triazole-3-carboxamide,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)C1=NC=NN1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2211.7 | 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 - 1H-1,2,4-Triazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-01td-9200000000-9b78e65719742b5f9e69 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 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 - 1H-1,2,4-Triazole-3-carboxamide 10V, Positive-QTOF | splash10-03di-1900000000-7d28598019c9491d8daa | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 20V, Positive-QTOF | splash10-03dm-9500000000-57e4a4701758d0f97664 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 40V, Positive-QTOF | splash10-0f6x-9000000000-04334613c17a94d7ef7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 10V, Negative-QTOF | splash10-014i-9000000000-5b863becb28c2e35beff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 20V, Negative-QTOF | splash10-00kf-9000000000-a222ee3f9f730cd9b2b6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,4-Triazole-3-carboxamide 40V, Negative-QTOF | splash10-0006-9000000000-1c8520c5f7efb1187e43 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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