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Molecule
1-[(2,4,6-Trimethylphenyl)Sulfonyl]-1H-1,2,4-Triazole
CAS: 54230-59-0 · C11H13N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 54230-59-0
- Molecular Formula
- C11H13N3O2S
- Molecular Mass
- 251.31 g/mol
Identifiers
CAS Registry Number
54230-59-0
SMILES
Cc1cc(C)c(S(=O)(=O)n2cncn2)c(C)c1
InChI Key
XNKYPZJMRHXJJQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3
Names and Synonyms
- 1-[(2,4,6-Trimethylphenyl)Sulfonyl]-1H-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole, 1-[(2,4,6-trimethylphenyl)sulfonyl]- Synonym
- 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole Synonym
- 1-(2,4,6-Trimethylphenyl)sulfonyl-1,2,4-triazole Synonym
- 1-(Mesitylsulfonyl)-1H-1,2,4-triazole Synonym
- 1-(Mesitylen-2-sulfonyl)-1H-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.31 g/mol | CAS Common Chemistry |
| 251.311 g/mol | RDKit | |
| 252.312 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C(=CC(=CC1C)C)C)N2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3O2S/c1-8-4-9(2)11(10(3)5-8)17(15,16)14-7-12-6-13-14/h4-7H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNKYPZJMRHXJJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(2,4,6-Trimethylphenyl)sulfonyl]-1H-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.85 Ų | RDKit |
| LogP | 1.4403599999999999 | RDKit |
| 1.4404 | RDKit | |
| 1.44 | chempirical lib | |
| Molar Refractivity | 63.25880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 251.072847656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 251.31 g/mol. Edit any field — others recompute live.
