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Molecule
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
Identifiers
CAS Registry Number
43121-43-3
SMILES
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1
InChI Key
WURBVZBTWMNKQT-UHFFFAOYSA-N
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
Names and Synonyms
- Triadimefon Synonym
- 2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)- Synonym
- 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone Synonym
- BAY-MEB 6447 Synonym
- 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanone Synonym
- Triadimefon Synonym
- BAY 6681F Synonym
- MEB 6447 Synonym
- 1-(4-Chlorophenoxy)-3,3-dimethyl-1,2,4-triazol-1-yl-2-butanone Synonym
- Bayleton Synonym
- Bayleton 250EC Synonym
- Bayleton special Synonym
- Tidifon Synonym
- Triadimephon Synonym
- Bayleton PB Synonym
- Bayleton 5WP Synonym
- Bayleton 25 Synonym
- Azocene Synonym
- Fenxiunin Synonym
- 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1-H-1,2,4-triazol-1-yl)butanone Synonym
- Tripinacloraz Synonym
- Bayleton 5 Synonym
- NSC 303303 Synonym
- Webeton Synonym
- Bayleton 5DF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.75 g/mol | CAS Common Chemistry |
| 293.754 g/mol | RDKit | |
| 294.759 g/mol | chempirical lib | |
| Density | 1.28 g/cm³ | CAS Common Chemistry |
| 1.283 g/cm3 @ 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 |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.010000000000005 Ų | RDKit |
| 57.01 Ų | RDKit | |
| 62.69 Ų | chempirical lib | |
| LogP | 3.1243000000000016 | RDKit |
| 3.1243 | RDKit | |
| Molar Refractivity | 75.60100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 293.093104432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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.
External Resources
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MW = 293.75 g/mol; density = 1.280 g/mL. Edit any field — others recompute live.
