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Tebuconazole

CAT: 0931-T17022-04Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-T17022-04Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
107534-96-3
Target
Cytochromes P450, Antifungal
Related Pathways
Metabolism, Microbiology/Virology
Purity
0.9921
Bioactivity
Tebuconazole is an agricultural azole fungicide. It can also inhibit CYP51 (IC50s: 0.9 and 1.3 μM for Candida albicans CYP51 and truncated Homo sapiens CYP51, respectively) .
Smiles
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1
Molecular Formula
C16H22ClN3O
Molecular Weight
307.82
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Tebuconazole

1-(4-chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)pentan-3-ol is a tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is a tertiary alcohol, a member of triazoles and a member of monochlorobenzenes.

CAS Number107534-96-3
PubChem CID86102
IUPAC Name1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
Molecular FormulaC16H22ClN3O
Molecular Weight307.82
XLogP3.7
Topological Polar Surface Area50.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count21
Formal Charge0
Complexity326
SMILES
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O
InChI
InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3
InChIKey
PXMNMQRDXWABCY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Tebuconazole
CAS: 107534-96-3
CID: 86102
Formula: C16H22ClN3O
MW: 307.82
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight307.82
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass307.1451400
Monoisotopic Mass307.1451400
Topological Polar Surface Area50.9 Ų
Heavy Atom Count21
Formal Charge0
Complexity326
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
CS-T-61620Tebuconazole
TRC-T013002-10MGTebuconazole-d9

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