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Molecule
2,3-Butanediol, 2-(2,4-Difluorophenyl)-1-(1H-1,2,4-Triazol-1-Yl)-, (2R,3R)-, Methanesulfonate (1:1)
CAS: 1175536-50-1 · C13H17F2N3O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1175536-50-1
- Molecular Formula
- C13H17F2N3O5S
- Molecular Mass
- 365.36 g/mol
Identifiers
CAS Registry Number
1175536-50-1
SMILES
CS(=O)(=O)O.C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChI Key
RWPFLARVZWFRBO-DAIXLEOSSA-N
InChI
InChI=1S/C12H13F2N3O2.CH4O3S/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14;1-5(2,3)4/h2-4,6-8,18-19H,5H2,1H3;1H3,(H,2,3,4)/t8-,12-;/m1./s1
Names and Synonyms
- 2,3-Butanediol, 2-(2,4-Difluorophenyl)-1-(1H-1,2,4-Triazol-1-Yl)-, (2R,3R)-, Methanesulfonate (1:1) Systematic Name
- 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.36 g/mol | CAS Common Chemistry |
| 365.35800000000006 g/mol | RDKit | |
| 365.358 g/mol | RDKit | |
| 366.359 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C.FC1=CC=C(C(F)=C1)C(O)(CN2N=CN=C2)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H13F2N3O2.CH4O3S/c1-8(18)12(19,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14;1-5(2,3)4/h2-4,6-8,18-19H,5H2,1H3;1H3,(H,2,3,4)/t8-,12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RWPFLARVZWFRBO-DAIXLEOSSA-N | CAS Common Chemistry |
| Melting Point | 173.5-174.5 °C | CAS Common Chemistry |
| Name | 2,3-Butanediol, 2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-, (2R,3R)-, methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 125.54000000000002 Ų | RDKit |
| 125.54 Ų | RDKit | |
| LogP | 0.32889999999999997 | RDKit |
| 0.3289 | RDKit | |
| Molar Refractivity | 79.43020000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 365.085698084 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
160
140
120
100
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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.
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MW = 365.36 g/mol. Edit any field — others recompute live.
