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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
Names and Synonyms:
Triadimenol
1H-1,2,4-Triazole-1-ethanol, β-(4-chlorophenoxy)-α-(1,1-dimethylethyl)-
β-(4-Chlorophenoxy)-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol
Triadimenol
Baytan
Bayfidan
Baytan TF 3479B
Bayfidan EW
Baytan 15
UK 199
Spinnaker
KWG 0519
Shavit
Photon 60GR
Vydine
Baytan N
Tribute
Tribute (fungicide)
Identifiers:
SMILES:
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
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
Key Properties
Melting Point
124 °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 | 295.77 g/mol | CAS Common Chemistry |
| 295.108754496 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.17 Ų | RDKit |
| LogP | 2.916100000000001 | RDKit |
| Molar Refractivity | 76.60080000000004 | RDKit |
