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Molecule
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
Identifiers
CAS Registry Number
762240-92-6
SMILES
Cl.FC(F)(F)c1nnc2n1CCNC2
InChI Key
AQCSCRYRCRORET-UHFFFAOYSA-N
InChI
InChI=1S/C6H7F3N4.ClH/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5;/h10H,1-3H2;1H
Names and Synonyms
- 3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine Hydrochloride Systematic Name
- 1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)-, hydrochloride (1:1) Synonym
- 1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)-, monohydrochloride Synonym
- 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine hydrochloride Synonym
- 3-(Trifluoromethyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.61 g/mol | CAS Common Chemistry |
| 228.605 g/mol | RDKit | |
| 228.602 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.74 Ų | RDKit |
| 39.76 Ų | chempirical lib | |
| LogP | 0.8219000000000001 | RDKit |
| 0.8219 | RDKit | |
| Molar Refractivity | 43.97870000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 228.038958596 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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.
External Resources
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MW = 228.61 g/mol. Edit any field — others recompute live.
