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Molecule
1H-1,2,4-Triazole, 1-[[2-(2,4-Difluorophenyl)-2-Oxiranyl]Methyl]-, Methanesulfonate (1:1)
CAS: 86386-77-8 · C12H13F2N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86386-77-8
- Molecular Formula
- C12H13F2N3O4S
- Molecular Mass
- 333.32 g/mol
Identifiers
CAS Registry Number
86386-77-8
SMILES
CS(=O)(=O)O.Fc1ccc(C2(Cn3cncn3)CO2)c(F)c1
InChI Key
NJBRNNOGZPVNNR-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4)
Names and Synonyms
- 1H-1,2,4-Triazole, 1-[[2-(2,4-Difluorophenyl)-2-Oxiranyl]Methyl]-, Methanesulfonate (1:1) Systematic Name
- 1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)-2-oxiranyl]methyl]-, methanesulfonate (1:1) Synonym
- 1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)oxiranyl]methyl]-, monomethanesulfonate Synonym
- 2-(2,4-Difluorophenyl)-2,3-epoxy-1-(1H-1,2,4-triazol-1-yl)propane methanesulfonate salt Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.32 g/mol | CAS Common Chemistry |
| 333.3160000000001 g/mol | RDKit | |
| 333.316 g/mol | RDKit | |
| 334.317 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)C.FC1=CC=C(C(F)=C1)C2(OC2)CN3N=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9F2N3O.CH4O3S/c12-8-1-2-9(10(13)3-8)11(5-17-11)4-16-7-14-6-15-16;1-5(2,3)4/h1-3,6-7H,4-5H2;1H3,(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=NJBRNNOGZPVNNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-194 °C | CAS Common Chemistry |
| Name | 1H-1,2,4-Triazole, 1-[[2-(2,4-difluorophenyl)-2-oxiranyl]methyl]-, methanesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.61 Ų | RDKit |
| LogP | 0.9860000000000004 | RDKit |
| 0.986 | RDKit | |
| Molar Refractivity | 71.48260000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 333.059483336 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 |
|---|
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 = 333.32 g/mol. Edit any field — others recompute live.
