Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 00:00:39 UTC |
---|
Update Date | 2021-09-26 22:56:25 UTC |
---|
HMDB ID | HMDB0246991 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-Amino-1,2,4-triazole |
---|
Description | 4-Amino-1,2,4-triazole belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. Based on a literature review a significant number of articles have been published on 4-Amino-1,2,4-triazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-1,2,4-triazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-1,2,4-triazole 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. |
---|
Structure | InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2 |
---|
Synonyms | Value | Source |
---|
4-amino-1,2,4-Triazole | MeSH |
|
---|
Chemical Formula | C2H4N4 |
---|
Average Molecular Weight | 84.082 |
---|
Monoisotopic Molecular Weight | 84.043596145 |
---|
IUPAC Name | 4H-1,2,4-triazol-4-amine |
---|
Traditional Name | 4H-1,2,4-triazole, 4-amino- |
---|
CAS Registry Number | Not Available |
---|
SMILES | NN1C=NN=C1 |
---|
InChI Identifier | InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2 |
---|
InChI Key | FMCUPJKTGNBGEC-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Azoles |
---|
Sub Class | Triazoles |
---|
Direct Parent | Triazoles |
---|
Alternative Parents | |
---|
Substituents | - Heteroaromatic compound
- 1,2,4-triazole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
4-Amino-1,2,4-triazole,1TMS,isomer #1 | C[Si](C)(C)NN1C=NN=C1 | 1424.5 | Semi standard non polar | 33892256 | 4-Amino-1,2,4-triazole,1TMS,isomer #1 | C[Si](C)(C)NN1C=NN=C1 | 1356.6 | Standard non polar | 33892256 | 4-Amino-1,2,4-triazole,1TMS,isomer #1 | C[Si](C)(C)NN1C=NN=C1 | 2275.6 | Standard polar | 33892256 | 4-Amino-1,2,4-triazole,2TMS,isomer #1 | C[Si](C)(C)N(N1C=NN=C1)[Si](C)(C)C | 1366.0 | Semi standard non polar | 33892256 | 4-Amino-1,2,4-triazole,2TMS,isomer #1 | C[Si](C)(C)N(N1C=NN=C1)[Si](C)(C)C | 1456.4 | Standard non polar | 33892256 | 4-Amino-1,2,4-triazole,2TMS,isomer #1 | C[Si](C)(C)N(N1C=NN=C1)[Si](C)(C)C | 1999.8 | Standard polar | 33892256 | 4-Amino-1,2,4-triazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NN1C=NN=C1 | 1626.2 | Semi standard non polar | 33892256 | 4-Amino-1,2,4-triazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NN1C=NN=C1 | 1539.9 | Standard non polar | 33892256 | 4-Amino-1,2,4-triazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NN1C=NN=C1 | 2517.5 | Standard polar | 33892256 | 4-Amino-1,2,4-triazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(N1C=NN=C1)[Si](C)(C)C(C)(C)C | 1761.7 | Semi standard non polar | 33892256 | 4-Amino-1,2,4-triazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(N1C=NN=C1)[Si](C)(C)C(C)(C)C | 1880.8 | Standard non polar | 33892256 | 4-Amino-1,2,4-triazole,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(N1C=NN=C1)[Si](C)(C)C(C)(C)C | 2179.6 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-1,2,4-triazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-4bff1e6fa3c8b05d1248 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Amino-1,2,4-triazole 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 10V, Positive-QTOF | splash10-000i-9000000000-209becce918b54591e76 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 20V, Positive-QTOF | splash10-000i-9000000000-03bec603530bc6f515d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 40V, Positive-QTOF | splash10-0a6r-9000000000-db3cccebd18a706fab2c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 10V, Negative-QTOF | splash10-001i-9000000000-3d38f18eb2073636eb22 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 20V, Negative-QTOF | splash10-0a4i-9000000000-7bbec7182288728e8b21 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 40V, Negative-QTOF | splash10-0a7i-9000000000-6c97945331c171819db1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 10V, Positive-QTOF | splash10-000l-9000000000-e43e375ae131f08c7bf1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 20V, Positive-QTOF | splash10-0006-9000000000-9ee42f99c69108762381 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 40V, Positive-QTOF | splash10-0a4l-9000000000-59912647652df77cb4e5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 10V, Negative-QTOF | splash10-001i-9000000000-d8b1b93d71b7766ab355 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 20V, Negative-QTOF | splash10-0a7i-9000000000-f47cd87633377c3e8765 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Amino-1,2,4-triazole 40V, Negative-QTOF | splash10-0a4i-9000000000-305ce8f621fcc08f12df | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
|
---|