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Molecule
Cafenstrole
CAS: 125306-83-4 · C16H22N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125306-83-4
- Molecular Formula
- C16H22N4O3S
- Molecular Mass
- 350.44 g/mol
Identifiers
CAS Registry Number
125306-83-4
SMILES
CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1
InChI Key
HFEJHAAIJZXXRE-UHFFFAOYSA-N
InChI
InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3
Names and Synonyms
- Cafenstrole Common Name
- 1H-1,2,4-Triazole-1-carboxamide, N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]- Synonym
- N,N-Diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-1H-1,2,4-triazole-1-carboxamide Synonym
- CH 900 Synonym
- Cafenstrole Synonym
- Himeadow Synonym
- Grachitor Synonym
- Zuocaoan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.44 g/mol | CAS Common Chemistry |
| 350.4440000000001 g/mol | RDKit | |
| 350.444 g/mol | RDKit | |
| 351.445 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N1N=C(N=C1)S(=O)(=O)C=2C(=CC(=CC2C)C)C)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H22N4O3S/c1-6-19(7-2)16(21)20-10-17-15(18-20)24(22,23)14-12(4)8-11(3)9-13(14)5/h8-10H,6-7H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HFEJHAAIJZXXRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115 °C | CAS Common Chemistry |
| Name | Cafenstrole | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.16000000000001 Ų | RDKit |
| 85.16 Ų | RDKit | |
| LogP | 2.3460600000000005 | RDKit |
| 2.3461 | RDKit | |
| 2.44 | chempirical lib | |
| Molar Refractivity | 89.84180000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 350.14126156400005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 350.44 g/mol. Edit any field — others recompute live.
