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Cyproconazole
CAS: 94361-06-5 | C15H18ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
94361-06-5
Molecular Formula:
C15H18ClN3O
Molecular Mass:
291.78 g/mol
Names and Synonyms:
Cyproconazole
1H-1,2,4-Triazole-1-ethanol, α-(4-chlorophenyl)-α-(1-cyclopropylethyl)-
α-(4-Chlorophenyl)-α-(1-cyclopropylethyl)-1H-1,2,4-triazole-1-ethanol
SAN 619F
Cyproconazole
Alto
SN 108266
Atemi C
Atemi
Alto 100SL
Alto 100
Alto 240EC
Caddy
Atemi 10 Pepite
2-(4-Chlorophenyl)-3-cyclopropyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol
Identifiers:
SMILES:
CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1
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
Key Properties
Boiling Point
>250 °C
CAS Common Chemistry
Melting Point
107.5 °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 | 291.78 g/mol | CAS Common Chemistry |
| 291.78200000000004 g/mol | RDKit | |
| 291.113839876 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyproconazole | CAS Common Chemistry |
| 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 |
| 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 |
| Molar Refractivity | 77.25880000000004 | RDKit |
