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Azaconazole
CAS: 60207-31-0 | C12H11Cl2N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60207-31-0
Molecular Formula:
C12H11Cl2N3O2
Molecular Mass:
300.15 g/mol
Names and Synonyms:
Azaconazole
1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-
1-[[2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole
Azoconazole
Azaconazole
Madurox
R 28644
Rodewod
Identifiers:
SMILES:
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
InChI:
InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2
Key Properties
Melting Point
112.6 °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
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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 | 300.15 g/mol | CAS Common Chemistry |
| 300.145 g/mol | RDKit | |
| 299.022831952 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C(Cl)=C1)C2(OCCO2)CN3N=CN=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11Cl2N3O2/c13-9-1-2-10(11(14)5-9)12(18-3-4-19-12)6-17-8-15-7-16-17/h1-2,5,7-8H,3-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AKNQMEBLVAMSNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.6 °C | CAS Common Chemistry |
| Name | Azaconazole | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.17 Ų | RDKit |
| LogP | 2.4847 | RDKit |
| Molar Refractivity | 70.06600000000003 | RDKit |
