Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:27:06 UTC |
---|
Update Date | 2021-09-26 22:51:56 UTC |
---|
HMDB ID | HMDB0244283 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol |
---|
Description | 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((5-(diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 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 | CCCCCCN(CCO)C1=CC(=NC2=NC=NN12)N(CC)CC InChI=1S/C17H30N6O/c1-4-7-8-9-10-22(11-12-24)16-13-15(21(5-2)6-3)20-17-18-14-19-23(16)17/h13-14,24H,4-12H2,1-3H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C17H30N6O |
---|
Average Molecular Weight | 334.468 |
---|
Monoisotopic Molecular Weight | 334.24810961 |
---|
IUPAC Name | 2-{[5-(diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl](hexyl)amino}ethan-1-ol |
---|
Traditional Name | 2-{[5-(diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl](hexyl)amino}ethanol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCCN(CCO)C1=CC(=NC2=NC=NN12)N(CC)CC |
---|
InChI Identifier | InChI=1S/C17H30N6O/c1-4-7-8-9-10-22(11-12-24)16-13-15(21(5-2)6-3)20-17-18-14-19-23(16)17/h13-14,24H,4-12H2,1-3H3 |
---|
InChI Key | NWCVGIMEZSWINX-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Triazolopyrimidines |
---|
Sub Class | Not Available |
---|
Direct Parent | Triazolopyrimidines |
---|
Alternative Parents | |
---|
Substituents | - Triazolopyrimidine
- Dialkylarylamine
- Aminopyrimidine
- Pyrimidine
- Imidolactam
- Azole
- Triazole
- 1,2,4-triazole
- Heteroaromatic compound
- Alkanolamine
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organopnictogen compound
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-016s-9275000000-db3635d8f836f8669674 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 10V, Negative-QTOF | splash10-001i-0009000000-f42422461bb06641a3ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 20V, Negative-QTOF | splash10-001i-0019000000-5fe8ab3b1688964f338d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 40V, Negative-QTOF | splash10-001i-4593000000-aaf876f806ed13dcbee9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 10V, Positive-QTOF | splash10-000i-0009000000-a4f6c38a95e316f2ba42 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 20V, Positive-QTOF | splash10-000i-0029000000-2e0f375abd21bad04524 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-((5-(Diethylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)(hexyl)amino)ethanol 40V, Positive-QTOF | splash10-01qd-0390000000-1eb8eaf415948bdc5d39 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|