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Triadimefon
CAS: 43121-43-3 | C14H16ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43121-43-3
Molecular Formula:
C14H16ClN3O2
Molecular Mass:
293.75 g/mol
Names and Synonyms:
Triadimefon
2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
BAY-MEB 6447
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone
Triadimefon
BAY 6681F
MEB 6447
1-(4-Chlorophenoxy)-3,3-dimethyl-1,2,4-triazol-1-yl-2-butanone
Bayleton
Bayleton 250EC
Bayleton special
Tidifon
Triadimephon
Bayleton PB
Bayleton 5WP
Bayleton 25
Azocene
Fenxiunin
1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1-H-1,2,4-triazol-1-yl)butanone
Tripinacloraz
Bayleton 5
NSC 303303
Webeton
Bayleton 5DF
Identifiers:
SMILES:
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChI:
InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
Key Properties
Melting Point
82 °C
CAS Common Chemistry
Density
1.28 g/cm³
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 | 293.75 g/mol | CAS Common Chemistry |
| 293.754 g/mol | RDKit | |
| 293.093104432 g/mol | RDKit | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.283 g/cm3 @ Temp: 21.5 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triadimefon | CAS Common Chemistry |
| Canonical SMILES | O=C(C(OC1=CC=C(Cl)C=C1)N2N=CN=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WURBVZBTWMNKQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82 °C | CAS Common Chemistry |
| Name | Triadimefon | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.010000000000005 Ų | RDKit |
| LogP | 3.1243000000000016 | RDKit |
| Molar Refractivity | 75.60100000000003 | RDKit |
