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Molecule
1-[[2,4,6-Tris(1-Methylethyl)Phenyl]Sulfonyl]-1H-1,2,4-Triazole
CAS: 54230-60-3 · C17H25N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54230-60-3
- Molecular Formula
- C17H25N3O2S
- Molecular Mass
- 335.47 g/mol
Identifiers
CAS Registry Number
54230-60-3
SMILES
CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1
InChI Key
BKJMMUUBRUWPPQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3
Names and Synonyms
- 1-[[2,4,6-Tris(1-Methylethyl)Phenyl]Sulfonyl]-1H-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazole, 1-[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]- Synonym
- 1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-1,2,4-triazole Synonym
- 1-(2,4,6-Triisoprolylphenylsulfonyl)-1H-1,2,4-triazole Synonym
- 1-(2,4,6-Triisopropylphenylsulfonyl)-1H-1,2,4-triazole Synonym
- 1-[[2,4,6-Tris(isopropyl)phenyl]sulphonyl]-1H-1,2,4-triazole Synonym
- 1-[2,4,6-Tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.47 g/mol | CAS Common Chemistry |
| 335.47300000000007 g/mol | RDKit | |
| 335.473 g/mol | RDKit | |
| 336.474 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C=1C(=CC(=CC1C(C)C)C(C)C)C(C)C)N2N=CN=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H25N3O2S/c1-11(2)14-7-15(12(3)4)17(16(8-14)13(5)6)23(21,22)20-10-18-9-19-20/h7-13H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BKJMMUUBRUWPPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 64.85 Ų | RDKit |
| LogP | 3.8853000000000035 | RDKit |
| 3.8853 | RDKit | |
| 3.78 | chempirical lib | |
| Molar Refractivity | 91.31480000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5294 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 335.16674804 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 = 335.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H25N3O2S.
