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Molecule
3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine
CAS: 486460-21-3 · C6H7F3N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 486460-21-3
- Molecular Formula
- C6H7F3N4
- Molecular Mass
- 192.14 g/mol
Identifiers
CAS Registry Number
486460-21-3
SMILES
FC(F)(F)c1nnc2n1CCNC2
InChI Key
FMTDZGCPYKWMPT-UHFFFAOYSA-N
InChI
InChI=1S/C6H7F3N4/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h10H,1-3H2
Names and Synonyms
- 3-(Trifluoromethyl)-5,6,7,8-Tetrahydro-[1,2,4]Triazolo[4,3-A]Pyrazine Synonym
- 1,2,4-Triazolo[4,3-a]pyrazine, 5,6,7,8-tetrahydro-3-(trifluoromethyl)- Synonym
- 5,6,7,8-Tetrahydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazine Synonym
- 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine Synonym
- 3-Trifluoromethyl-5,6-dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazine Synonym
- 5,6,7,8-Tetrahydro-3-(trifluoromethyl)-7H-[1,2,4]triazolo[4,3-a]pyrazine Synonym
- 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazole[4,3-a]pyrazine Synonym
- 3-(Trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazol[4,3-a]pyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.14 g/mol | CAS Common Chemistry |
| 192.14399999999998 g/mol | RDKit | |
| 192.144 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 |
| 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 | 0.40009999999999996 | RDKit |
| 0.4001 | RDKit | |
| Molar Refractivity | 36.730700000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 192.062280884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 192.14 g/mol. Edit any field — others recompute live.
