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 21:59:41 UTC |
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Update Date | 2021-09-26 22:52:57 UTC |
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HMDB ID | HMDB0244866 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-1,2,3-Benzotriazol-4-amine |
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Description | 1H-1,2,3-Benzotriazol-4-amine belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms). Based on a literature review very few articles have been published on 1H-1,2,3-Benzotriazol-4-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-1,2,3-benzotriazol-4-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-1,2,3-Benzotriazol-4-amine 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/C6H6N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2,(H,8,9,10) |
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Synonyms | Not Available |
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Chemical Formula | C6H6N4 |
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Average Molecular Weight | 134.142 |
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Monoisotopic Molecular Weight | 134.059246209 |
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IUPAC Name | 2H-1,2,3-benzotriazol-4-amine |
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Traditional Name | 2H-1,2,3-benzotriazol-4-amine |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=CC2=NNN=C12 |
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InChI Identifier | InChI=1S/C6H6N4/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2,(H,8,9,10) |
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InChI Key | ZDWPBMJZDNXTPG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzotriazoles. These are organic compounds containing a benzene fused to a triazole ring (a five-membered ring with two carbon atoms and three nitrogen atoms). |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Benzotriazoles |
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Sub Class | Not Available |
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Direct Parent | Benzotriazoles |
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Alternative Parents | |
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Substituents | - Benzotriazole
- Benzenoid
- Heteroaromatic compound
- 1,2,3-triazole
- Triazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- 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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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-1,2,3-Benzotriazol-4-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC2=N[NH]N=C12 | 1851.6 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC2=N[NH]N=C12 | 1787.4 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TMS,isomer #1 | C[Si](C)(C)NC1=CC=CC2=N[NH]N=C12 | 2554.0 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TMS,isomer #2 | C[Si](C)(C)N1N=C2C=CC=C(N)C2=N1 | 1686.0 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TMS,isomer #2 | C[Si](C)(C)N1N=C2C=CC=C(N)C2=N1 | 1671.5 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TMS,isomer #2 | C[Si](C)(C)N1N=C2C=CC=C(N)C2=N1 | 2821.2 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=N[NH]N=C12)[Si](C)(C)C | 1821.7 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=N[NH]N=C12)[Si](C)(C)C | 1872.1 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=N[NH]N=C12)[Si](C)(C)C | 2297.3 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TMS,isomer #2 | C[Si](C)(C)NC1=CC=CC2=NN([Si](C)(C)C)N=C12 | 1813.0 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TMS,isomer #2 | C[Si](C)(C)NC1=CC=CC2=NN([Si](C)(C)C)N=C12 | 1797.0 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TMS,isomer #2 | C[Si](C)(C)NC1=CC=CC2=NN([Si](C)(C)C)N=C12 | 2455.4 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,3TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=NN([Si](C)(C)C)N=C12)[Si](C)(C)C | 1824.3 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,3TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=NN([Si](C)(C)C)N=C12)[Si](C)(C)C | 1886.3 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,3TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC2=NN([Si](C)(C)C)N=C12)[Si](C)(C)C | 2197.4 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=N[NH]N=C12 | 2067.9 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=N[NH]N=C12 | 1947.4 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=N[NH]N=C12 | 2673.6 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=C2C=CC=C(N)C2=N1 | 1950.8 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=C2C=CC=C(N)C2=N1 | 1863.7 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1N=C2C=CC=C(N)C2=N1 | 2835.2 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=N[NH]N=C12)[Si](C)(C)C(C)(C)C | 2303.7 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=N[NH]N=C12)[Si](C)(C)C(C)(C)C | 2271.4 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=N[NH]N=C12)[Si](C)(C)C(C)(C)C | 2445.6 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=NN([Si](C)(C)C(C)(C)C)N=C12 | 2271.1 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=NN([Si](C)(C)C(C)(C)C)N=C12 | 2182.5 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=CC=CC2=NN([Si](C)(C)C(C)(C)C)N=C12 | 2517.1 | Standard polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=NN([Si](C)(C)C(C)(C)C)N=C12)[Si](C)(C)C(C)(C)C | 2487.0 | Semi standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=NN([Si](C)(C)C(C)(C)C)N=C12)[Si](C)(C)C(C)(C)C | 2498.4 | Standard non polar | 33892256 | 1H-1,2,3-Benzotriazol-4-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC2=NN([Si](C)(C)C(C)(C)C)N=C12)[Si](C)(C)C(C)(C)C | 2435.9 | 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-1,2,3-Benzotriazol-4-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-3900000000-022aace281b45a5eae7f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-1,2,3-Benzotriazol-4-amine 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-1,2,3-Benzotriazol-4-amine 10V, Positive-QTOF | splash10-000i-0900000000-a57814c94b02f689b01a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,3-Benzotriazol-4-amine 20V, Positive-QTOF | splash10-000i-0900000000-b4f1b98a8a314d0218b0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,3-Benzotriazol-4-amine 40V, Positive-QTOF | splash10-0a4i-9500000000-0a941e6cef0f2101f7ba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,3-Benzotriazol-4-amine 10V, Negative-QTOF | splash10-001i-0900000000-e10d63974416ce234c6c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,3-Benzotriazol-4-amine 20V, Negative-QTOF | splash10-001i-0900000000-97c89ad892822bd822a6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-1,2,3-Benzotriazol-4-amine 40V, Negative-QTOF | splash10-0a59-8900000000-ac0c9852a761cbe8f404 | 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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