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Molecule
1-[5,6-Dihydro-3-(Trifluoromethyl)-1,2,4-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-4-(2,4,5-Trifluorophenyl)-1,3-Butanedione
CAS: 764667-65-4 · C16H12F6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 764667-65-4
- Molecular Formula
- C16H12F6N4O2
- Molecular Mass
- 406.29 g/mol
Identifiers
CAS Registry Number
764667-65-4
SMILES
O=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChI Key
QAEDTLFWHIEVPK-UHFFFAOYSA-N
InChI
InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2
Names and Synonyms
- 1-[5,6-Dihydro-3-(Trifluoromethyl)-1,2,4-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-4-(2,4,5-Trifluorophenyl)-1,3-Butanedione Synonym
- 1,3-Butanedione, 1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)- Synonym
- 1,2,4-Triazolo[4,3-a]pyrazine, 7-[1,3-dioxo-4-(2,4,5-trifluorophenyl)butyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)- Synonym
- 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione Synonym
- 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butan-2-one Synonym
- 7-[1,3-Dioxo-4-(2,4,5-trifluorophenyl)butyl]-3-trifluoromethyl-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine Synonym
- Prositagliptin ketone Synonym
- 1-(3-Trifluoromethyl-5,6-dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-4-(2,4,5-trifluoro-phenyl)-butan-1,3-dione Synonym
- 4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)butane-2-one Synonym
- 1-[3-(Trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butane-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 406.29 g/mol | CAS Common Chemistry |
| 406.2860000000001 g/mol | RDKit | |
| 406.286 g/mol | RDKit | |
| 407.294 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1CC2=NN=C(N2CC1)C(F)(F)F)CC(=O)CC3=CC(F)=C(F)C=C3F | CAS Common Chemistry |
| InChI | InChI=1S/C16H12F6N4O2/c17-10-6-12(19)11(18)4-8(10)3-9(27)5-14(28)25-1-2-26-13(7-25)23-24-15(26)16(20,21)22/h4,6H,1-3,5,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QAEDTLFWHIEVPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92.5 °C | CAS Common Chemistry |
| Name | 1-[5,6-Dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-1,3-butanedione | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.09 Ų | RDKit |
| 73.87 Ų | chempirical lib | |
| LogP | 2.2583 | RDKit |
| Molar Refractivity | 80.08500000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 406.086444944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| 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.
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MW = 406.29 g/mol. Edit any field — others recompute live.
