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Molecule
Triadimenol
CAS: 55219-65-3 · C14H18ClN3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55219-65-3
- Molecular Formula
- C14H18ClN3O2
- Molecular Mass
- 295.77 g/mol
Identifiers
CAS Registry Number
55219-65-3
SMILES
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChI Key
BAZVSMNPJJMILC-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3
Names and Synonyms
- Triadimenol Common Name
- 1H-1,2,4-Triazole-1-ethanol, β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)- Synonym
- β-(4-Chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- Triadimenol Synonym
- Baytan Synonym
- Bayfidan Synonym
- Baytan TF 3479B Synonym
- Bayfidan EW Synonym
- Baytan 15 Synonym
- UK 199 Synonym
- Spinnaker Synonym
- KWG 0519 Synonym
- Shavit Synonym
- Photon 60GR Synonym
- Vydine Synonym
- Baytan N Synonym
- Tribute Synonym
- Tribute (fungicide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 295.77 g/mol | CAS Common Chemistry |
| 296.775 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,12-13,19H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAZVSMNPJJMILC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124 °C | CAS Common Chemistry |
| Name | Triadimenol | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.17 Ų | RDKit |
| 65.85 Ų | chempirical lib | |
| LogP | 2.916100000000001 | RDKit |
| 2.9161 | RDKit | |
| Molar Refractivity | 76.60080000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 295.108754496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 295.77 g/mol. Edit any field — others recompute live.
