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Molecule
(2Z)-3-Amino-1-[5,6-Dihydro-3-(Trifluoromethyl)-1,2,4-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-4-(2,4,5-Trifluorophenyl)-2-Buten-1-One
CAS: 767340-03-4 · C16H13F6N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 767340-03-4
- Molecular Formula
- C16H13F6N5O
- Molecular Mass
- 405.30 g/mol
Identifiers
CAS Registry Number
767340-03-4
SMILES
N/C(=CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChI Key
RLSFDUAUKXKPCZ-UITAMQMPSA-N
InChI
InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5-
Names and Synonyms
- (2Z)-3-Amino-1-[5,6-Dihydro-3-(Trifluoromethyl)-1,2,4-Triazolo[4,3-A]Pyrazin-7(8H)-Yl]-4-(2,4,5-Trifluorophenyl)-2-Buten-1-One Synonym
- 2-Buten-1-one, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-, (2Z)- Synonym
- 1,2,4-Triazolo[4,3-a]pyrazine, 7-[(2Z)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)-2-butenyl]-5,6,7,8-tetrahydro-3-(trifluoromethyl)- Synonym
- (2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one Synonym
- (2Z)-4-Oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.30 g/mol | CAS Common Chemistry |
| 405.30200000000013 g/mol | RDKit | |
| 405.302 g/mol | RDKit | |
| 406.31 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=C(N)CC1=CC(F)=C(F)C=C1F)N2CC3=NN=C(N3CC2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5- | CAS Common Chemistry |
| InChI Key | InChIKey=RLSFDUAUKXKPCZ-UITAMQMPSA-N | CAS Common Chemistry |
| Name | (2Z)-3-Amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8H)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.04 Ų | RDKit |
| 82.82 Ų | chempirical lib | |
| LogP | 2.1417 | RDKit |
| Molar Refractivity | 82.73140000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| Exact Mass | 405.102429356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 405.30 g/mol. Edit any field — others recompute live.
