Back to Search
Molecule
Uniconazole
CAS: 83657-22-1 · C15H18ClN3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83657-22-1
- Molecular Formula
- C15H18ClN3O
- Molecular Mass
- 291.78 g/mol
Identifiers
CAS Registry Number
83657-22-1
SMILES
CC(C)(C)C(O)/C(=Cc1ccc(Cl)cc1)n1cncn1
InChI Key
YNWVFADWVLCOPU-MDWZMJQENA-N
InChI
InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+
Names and Synonyms
- Uniconazole Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (βE)- Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (E)-(±)- Synonym
- (βE)-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
- Uniconazole Synonym
- XE 1019 Synonym
- Sumagic Synonym
- Prunit Synonym
- M 13144 Synonym
- Sumiseven Synonym
- XE 1019D Synonym
- S 3307D Synonym
- S 327D Synonym
- S 07 Synonym
- S 3307 Synonym
- Majic S 3307D Synonym
- Majic Synonym
- 1H-1,2,4-Triazole-1-ethanol, β-[(4-chlorophenyl)methylene]-α-(1,1-dimethylethyl)-, (E)- Synonym
- Pentefenzol Synonym
- (E)-1-(4-Chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)-1-penten-3-ol Synonym
- (βE)-β-[(4-Chlorophenyl)methylene]-α-(1,1-dimethylethyl)-1H-1,2,4-triazole-1-ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.78 g/mol | CAS Common Chemistry |
| 291.782 g/mol | RDKit | |
| 292.787 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Uniconazole | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(C=C1)C=C(N2N=CN=C2)C(O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1/C15H18ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-10,14,20H,1-3H3/b13-8+ | CAS Common Chemistry |
| InChI Key | InChIKey=YNWVFADWVLCOPU-MDWZMJQENA-N | CAS Common Chemistry |
| Melting Point | 153 °C | CAS Common Chemistry |
| Name | Uniconazole | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.94 Ų | RDKit |
| LogP | 3.3366000000000025 | RDKit |
| 3.3366 | RDKit | |
| Molar Refractivity | 81.10280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 291.11383987600004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 291.78 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H18ClN3O.
