Back to Search
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
Names and Synonyms:
Cafenstrole
1H-1,2,4-Triazole-1-carboxamide, N,N-diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-
N,N-Diethyl-3-[(2,4,6-trimethylphenyl)sulfonyl]-1H-1,2,4-triazole-1-carboxamide
CH 900
Cafenstrole
Himeadow
Grachitor
Zuocaoan
Identifiers:
SMILES:
CCN(CC)C(=O)n1cnc(S(=O)(=O)c2c(C)cc(C)cc2C)n1
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
Key Properties
Melting Point
115 °C
CAS Common Chemistry
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 | 350.44 g/mol | CAS Common Chemistry |
| 350.4440000000001 g/mol | RDKit | |
| 350.14126156400005 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 85.16000000000001 Ų | RDKit |
| LogP | 2.3460600000000005 | RDKit |
| Molar Refractivity | 89.84180000000005 | RDKit |
