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Molecule
(Αr,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanamide
CAS: 241479-75-4 · C13H14F2N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 241479-75-4
- Molecular Formula
- C13H14F2N4O2
- Molecular Mass
- 296.28 g/mol
Identifiers
CAS Registry Number
241479-75-4
SMILES
C[C@@H](C(=N)O)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI Key
ARTKJILLNLYJNZ-ISVAXAHUSA-N
InChI
InChI=1S/C13H14F2N4O2/c1-8(12(16)20)13(21,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,21H,5H2,1H3,(H2,16,20)/t8-,13+/m0/s1
Names and Synonyms
- (Αr,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanamide Synonym
- 1H-1,2,4-Triazole-1-butanamide, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αR,βR)- Synonym
- (αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.28 g/mol | CAS Common Chemistry |
| 296.277 g/mol | RDKit | |
| 297.285 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)C(C)C(O)(C1=CC(F)=CC=C1F)CN2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H14F2N4O2/c1-8(12(16)20)13(21,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,21H,5H2,1H3,(H2,16,20)/t8-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARTKJILLNLYJNZ-ISVAXAHUSA-N | CAS Common Chemistry |
| Name | (αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 95.02000000000001 Ų | RDKit |
| 95.02 Ų | RDKit | |
| 88.85 Ų | chempirical lib | |
| LogP | 1.6154699999999997 | RDKit |
| 1.6155 | RDKit | |
| 1.54 | chempirical lib | |
| Molar Refractivity | 69.79630000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 296.108482128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 296.28 g/mol. Edit any field — others recompute live.
