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1-[[2,4,6-Tris(1-Methylethyl)Phenyl]Sulfonyl]-1H-1,2,4-Triazole
CAS: 54230-60-3 | C17H25N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54230-60-3
Molecular Formula:
C17H25N3O2S
Molecular Mass:
335.47 g/mol
Names and Synonyms:
1-[[2,4,6-Tris(1-Methylethyl)Phenyl]Sulfonyl]-1H-1,2,4-Triazole
1H-1,2,4-Triazole, 1-[[2,4,6-tris(1-methylethyl)phenyl]sulfonyl]-
1-[[2,4,6-Tris(1-methylethyl)phenyl]sulfonyl]-1H-1,2,4-triazole
1-(2,4,6-Triisoprolylphenylsulfonyl)-1H-1,2,4-triazole
1-(2,4,6-Triisopropylphenylsulfonyl)-1H-1,2,4-triazole
1-[[2,4,6-Tris(isopropyl)phenyl]sulphonyl]-1H-1,2,4-triazole
1-[2,4,6-Tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
Identifiers:
SMILES:
CC(C)c1cc(C(C)C)c(S(=O)(=O)n2cncn2)c(C(C)C)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.47 g/mol | CAS Common Chemistry |
| 335.47300000000007 g/mol | RDKit | |
| 335.16674804 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 91.31480000000005 | RDKit |
