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(Αr,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanethioamide
CAS: 368421-58-3 | C13H14F2N4OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
368421-58-3
Molecular Formula:
C13H14F2N4OS
Molecular Mass:
312.34 g/mol
Names and Synonyms:
(Αr,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanethioamide
1H-1,2,4-Triazole-1-butanethioamide, β-(2,5-difluorophenyl)-β-hydroxy-α-methyl-, (αR,βR)-
(αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide
(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide
Identifiers:
SMILES:
C[C@@H](C(=N)S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI:
InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.34 g/mol | CAS Common Chemistry |
| 312.34499999999997 g/mol | RDKit | |
| 312.085638508 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=C(F)C(=C1)C(O)(CN2N=CN=C2)C(C(=S)N)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UWVOPVUWKIHGRF-ISVAXAHUSA-N | CAS Common Chemistry |
| Name | (αR,βR)-β-(2,5-Difluorophenyl)-β-hydroxy-α-methyl-1H-1,2,4-triazole-1-butanethioamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.78999999999999 Ų | RDKit |
| LogP | 1.9872699999999996 | RDKit |
| Molar Refractivity | 76.15350000000001 | RDKit |
