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3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine Hydrochloride
CAS: 762240-92-6 | C6H8ClF3N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
762240-92-6
Molecular Formula:
C6H8ClF3N4
Molecular Mass:
228.61 g/mol
Names and Synonyms:
3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine Hydrochloride
1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)-, hydrochloride (1:1)
1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)-, monohydrochloride
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride
3-(Trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine monohydrochloride
Identifiers:
SMILES:
Cl.FC(F)(F)c1nnc2n1CCNC2
InChI:
InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
Key Properties
Melting Point
264 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.61 g/mol | CAS Common Chemistry |
| 228.605 g/mol | RDKit | |
| 228.038958596 g/mol | RDKit | |
| Canonical SMILES | Cl.FC(F)(F)C1=NN=C2N1CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=AQCSCRYRCRORET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 264 °C (decomp) | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.74 Ų | RDKit |
| LogP | 0.8219000000000001 | RDKit |
| Molar Refractivity | 43.97870000000002 | RDKit |
