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Molecule
(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
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Basic Information
- CAS Registry Number
- 368421-58-3
- Molecular Formula
- C13H14F2N4OS
- Molecular Mass
- 312.34 g/mol
Identifiers
CAS Registry Number
368421-58-3
SMILES
C[C@@H](C(=N)S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F
InChI Key
UWVOPVUWKIHGRF-ISVAXAHUSA-N
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
Names and Synonyms
- (Αr,Βr)-Β-(2,5-Difluorophenyl)-Β-Hydroxy-Α-Methyl-1H-1,2,4-Triazole-1-Butanethioamide Systematic Name
- 1H-1,2,4-Triazole-1-butanethioamide, 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-butanethioamide Synonym
- (2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)thiobutyramide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.34 g/mol | CAS Common Chemistry |
| 312.34499999999997 g/mol | RDKit | |
| 312.345 g/mol | RDKit | |
| 313.346 g/mol | chempirical lib | |
| 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.78999999999999 Ų | RDKit |
| 74.79 Ų | RDKit | |
| LogP | 1.9872699999999996 | RDKit |
| 1.9873 | RDKit | |
| Molar Refractivity | 76.15350000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 312.085638508 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 312.34 g/mol. Edit any field — others recompute live.
