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Tioconazole

CAT: 0127-OR1029498-03Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1029498-03Size:5 g
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CAS Number
65899-73-2
Synonyms
1-[2-[ (2-chlorothiophen-3-yl) methoxy]-2- (2,4-dichlorophenyl) ethyl]imidazole
Purity
98%
Smiles
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl

Chemical Information

Tioconazole

1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is a dichlorobenzene, a member of imidazoles, an ether and a member of thiophenes.

CAS Number65899-73-2
PubChem CID5482
IUPAC Name1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
Molecular FormulaC16H13Cl3N2OS
Molecular Weight387.7
XLogP5.3
Topological Polar Surface Area55.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity379
SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl
InChI
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
InChIKey
QXHHHPZILQDDPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tioconazole
CAS: 65899-73-2
CID: 5482
Formula: C16H13Cl3N2OS
MW: 387.7
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.7
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass385.981417
Monoisotopic Mass385.981417
Topological Polar Surface Area55.3 Ų
Heavy Atom Count23
Formal Charge0
Complexity379
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
GTR19176419-01Tioconazole
A11655-10000Tioconazole 10g

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