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3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine
CAS: 486460-21-3 | C6H7F3N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
486460-21-3
Molecular Formula:
C6H7F3N4
Molecular Mass:
192.14 g/mol
Names and Synonyms:
3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine
1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)-
5,6,7,8-Tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
3-Trifluoromethyl-5,6-dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazine
5,6,7,8-Tetrahydro-3-(trifluoromethyl)-7H-[1,2,4]triazolo[4,3-a]pyrazine
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazole[4,3-a]pyrazine
3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazol[4,3-a]pyrazine
Identifiers:
SMILES:
FC(F)(F)c1nnc2n1CCNC2
InChI:
InChI=1S/C6H7F3N4/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h10H,1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 192.14 g/mol | CAS Common Chemistry |
| 192.14399999999998 g/mol | RDKit | |
| 192.062280884 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NN=C2N1CCNC2 | CAS Common Chemistry |
| InChI | InChI=1S/C6H7F3N4/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h10H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FMTDZGCPYKWMPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 0.40009999999999996 | RDKit |
| Molar Refractivity | 36.730700000000006 | RDKit |
