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Triticonazole (Standard)

CAT: 0804-HY-B2058RSize: 1 EachDry Ice: NoHazardous: No
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Description
Triticonazole (Standard) is the analytical standard of Triticonazole. This product is intended for research and analytical applications. Triticonazole is a triazole pesticide. Triticonazole is an azole fungicide and shows endocrine disrupting activities[1][2].
CAS Number
131983-72-7
UNSPSC
12352005
Target
Fungal; Reference Standards
Type
Reference Standards
Related Pathways
Anti-infection; Others
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/triticonazole-standard.html
Smiles
OC1(CN2N=CN=C2)C(C)(C)CC/C1=C/C3=CC=C(Cl)C=C3
Molecular Formula
C17H20ClN3O
Molecular Weight
317.81
References & Citations
[1]Mir Ali Farajzadeh, et al. Coupling Stir Bar Sorptive Extraction-Dispersive Liquid-Liquid Microextraction for Preconcentration of Triazole Pesticides From Aqueous Samples Followed by GC-FID and GC-MS Determinations. J Sep Sci. 2010 Jun;33 (12) :1816-28.|[2]Monica Kam Draskau, et al. In Vitro and in Vivo Endocrine Disrupting Effects of the Azole Fungicides Triticonazole and Flusilazole. Environ Pollut. 2019 Dec;255 (Pt 2) :113309.
Shipping Conditions
Room temperature
Scientific Category
Reference Standards

Chemical Information

Triticonazole

(5E)-5-(4-chlorobenzylidene)-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentanol is a member of the class of cyclopentanols carrying 1,2,4-triazol-1-ylmethyl and 4-chlorobenzylidene and geminal dimethyl substituents at positions 1, 2 and 5 respectively. It is a member of cyclopentanols, a tertiary alcohol, a member of triazoles, an olefinic compound and a member of monochlorobenzenes.

CAS Number131983-72-7
PubChem CID6537961
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Molecular FormulaC17H20ClN3O
Molecular Weight317.8
XLogP3.1
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count22
Formal Charge0
Complexity432
SMILES
CC1(CC/C(=C\C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C
InChI
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+
InChIKey
PPDBOQMNKNNODG-NTEUORMPSA-N
Chemical Structure
2D Structure
2D structure of Triticonazole
CAS: 131983-72-7
CID: 6537961
Formula: C17H20ClN3O
MW: 317.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight317.8
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass317.1294900
Monoisotopic Mass317.1294900
Topological Polar Surface Area50.9 Ų
Heavy Atom Count22
Formal Charge0
Complexity432
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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