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Molecule
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
Identifiers
CAS Registry Number
60207-31-0
SMILES
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1
InChI Key
AKNQMEBLVAMSNZ-UHFFFAOYSA-N
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
Names and Synonyms
- Azaconazole Synonym
- 1H-1,2,4-Triazole, 1-[[2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]- Synonym
- 1-[[2-(2,4-Dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1H-1,2,4-triazole Synonym
- Azoconazole Synonym
- Azaconazole Synonym
- Madurox Synonym
- R 28644 Synonym
- Rodewod Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 300.15 g/mol | CAS Common Chemistry |
| 300.145 g/mol | RDKit | |
| 301.147 g/mol | chempirical lib | |
| 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 |
| 4 | 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 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 299.022831952 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 300.15 g/mol. Edit any field — others recompute live.
