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Molecule
Cyproconazole
CAS: 113096-99-4 · C15H18ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113096-99-4
- Molecular Formula
- C15H18ClN3O
- Molecular Mass
- 291.78 g/mol
Identifiers
CAS Registry Number
113096-99-4
SMILES
CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
InChI Key
UFNOUKDBUJZYDE-UHFFFAOYSA-N
InChI
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
Names and Synonyms
- Cyproconazole Common Name
- 1H-1,2,4-Triazole-1-ethanol, α-(4-chlorophenyl)-α-(1-cyclopropylethyl)- Synonym
- α-(4-Chlorophenyl)-α-(1-cyclopropylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- SAN 619F Synonym
- Cyproconazole Synonym
- Alto Synonym
- SN 108266 Synonym
- Atemi C Synonym
- Atemi Synonym
- Alto 100SL Synonym
- Alto 100 Synonym
- Alto 240EC Synonym
- Caddy Synonym
- Atemi 10 Pepite Synonym
- 2-(4-Chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.78 g/mol | CAS Common Chemistry |
| 291.78200000000004 g/mol | RDKit | |
| 291.782 g/mol | RDKit | |
| 292.787 g/mol | chempirical lib | |
| Boiling Point | >250 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C(O)(CN2N=CN=C2)C(C)C3CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFNOUKDBUJZYDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107.5 °C | CAS Common Chemistry |
| Name | Cyproconazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 2.865400000000001 | RDKit |
| 2.8654 | RDKit | |
| 3.01 | chempirical lib | |
| Molar Refractivity | 77.25880000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 291.113839876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 291.78 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18ClN3O.
