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Prothioconazole

CAT: 0804-HY-116568-05Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116568-05Size:100 mg
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Description
Prothioconazole is a triazolinthione fungicide. Prothioconazole is a CYP51 inhibitor[1].
CAS Number
178928-70-6
Product Name Alternative
JAU-6476
UNSPSC
12352005
Hazard Statement
H361, H410
Target
Cytochrome P450; Fungal
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/prothioconazole.html
Purity
99.52
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
S=C1NC=NN1CC(CC2=C(Cl)C=CC=C2)(C3(CC3)Cl)O
Molecular Formula
C14H15Cl2N3OS
Molecular Weight
344.26
Precautions
H361, H410
References & Citations
[1]Parker JE, et al. Prothioconazole and prothioconazole-desthio activities against Candida albicans sterol 14-α-demethylase. Appl Environ Microbiol. 2013 Mar;79 (5) :1639-45.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Prothioconazole

2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-1,2,4-triazole-3-thione is a member of the class of triazoles that is 1,2,4-triazole-3-thione substituted at position 2 by a 2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl group. It is a tertiary alcohol, a member of triazoles, a thiocarbonyl compound, a member of cyclopropanes and a member of monochlorobenzenes.

CAS Number178928-70-6
PubChem CID6451142
IUPAC Name2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione
Molecular FormulaC14H15Cl2N3OS
Molecular Weight344.3
XLogP2.7
Topological Polar Surface Area80
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Heavy Atom Count21
Formal Charge0
Complexity458
SMILES
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
InChI
InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
InChIKey
MNHVNIJQQRJYDH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Prothioconazole
CAS: 178928-70-6
CID: 6451142
Formula: C14H15Cl2N3OS
MW: 344.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight344.3
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
Exact Mass343.0312887
Monoisotopic Mass343.0312887
Topological Polar Surface Area80 Ų
Heavy Atom Count21
Formal Charge0
Complexity458
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
596176Prothioconazole
463141-01Prothioconazole-d4
425342Prothioconazole-desthio

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