Triadimefon

Details

• Internal ID: 7364b8f1-da35-406b-a774-b6f07e27d348
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
• InChI: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
• InChI Key: WURBVZBTWMNKQT-UHFFFAOYSA-N
• Popularity: 1,535 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆ClN₃O₂
• Molecular Weight: 293.75 g/mol
• Exact Mass: 293.0931045 g/mol
• Topological Polar Surface Area (TPSA): 57.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 43121-43-3
• Bayleton
• Azocene
• Triadimefone
• Fenxiunin
• Amiral
• Reach
• 2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-
• BAY 6681 F
• MEB 6447
• NSC 303303
• 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-2-butanone
• 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-one
• 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butanone
• 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-butan-2-one
• 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
• 1HW039CJF0
• CHEMBL520897
• DTXSID3023897
• BAY 6681F
• CHEBI:84002
• 1H-1,2,4-Triazole, 1-((tert-butylcarbonyl-4-chlorophenoxy)methyl)-
• NSC-303303
• Haleton
• Acizol
• Adifon
• Mighty
• Miltek
• Strike
• Typhon
• Nurex
• Rofon
• Bayleton Total
• Diametom B
• Bayleton BM
• Bayleton CF
• Bayleton BM gel
• 2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-
• Otria 25
• Tenor
• Caswell No. 862AA
• Triadimefon [BSI:ISO]
• Triadimefone [ISO-French]
• Bay MEB 6447
• Triadimefon [ISO]
• BAY-MEB-6447
• HSDB 6857
• EINECS 256-103-8
• EPA Pesticide Chemical Code 109901
• BRN 0619231
• UNII-1HW039CJF0
• Tidifon
• triadimenol TP
• Bayleton special
• Bayleton 5
• Tartan (fungicide)
• Bayleton 250 EC
• Triadimefon (M01)
• TRIADIMEFON [MI]
• 1-(1,2,4-Triazoyl-1)-1-(4-chloro-phenoxy)-3,3-dimethylbutanone
• Spectrum2_001707
• Spectrum3_001962
• TRIADIMEFON [HSDB]
• Oprea1_598872
• Oprea1_827146
• SCHEMBL21204
• (+/-)-TRIADIMEFON
• BSPBio_003562
• 5-26-01-00123 (Beilstein Handbook Reference)
• MLS002695917
• SPECTRUM1505307
• SPBio_001694
• BAY-MEB 6447
• DTXCID403897
• IFLab1_000075
• Triadimefon, analytical standard
• KBio3_002907
• TRIADIMEFON, (+/-)-
• HMS1412D09
• HMS3089A16
• AMY22463
• Tox21_300886
• BDBM50295561
• CCG-39446
• MFCD00055506
• NSC303303
• AKOS000583075
• AKOS016050579
• IDI1_008294
• Triadimefon 1000 microg/mL in Acetone
• NCGC00094573-01
• NCGC00094573-02
• NCGC00094573-03
• NCGC00094573-04
• NCGC00094573-05
• NCGC00094573-06
• NCGC00094573-07
• NCGC00254790-01
• Triadimefon 10 microg/mL in Cyclohexane
• AC-12579
• BS-42468
• SMR000778089
• Triadimefon 10 microg/mL in Acetonitrile
• CAS-43121-43-3
• HY-123037
• CS-0080945
• EU-0066688
• FT-0639834
• T2817
• A12522
• Triadimefon, PESTANAL(R), analytical standard
• SR-01000388703
• 2-Butanone,3-dimethyl-1-(1,2,4-triazol-1-yl)-
• Q2452254
• SR-01000388703-1
• W-106246
• BRD-A39506880-001-02-9
• 1-(4-Chlorophenoxy)-3,2,4-triazol-1-yl)-butan-2-one
• 2-Butanone,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-
• 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl) butan-2-one
• 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)-butan-2-one
• 1-(4-Chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazole -1-yl)-2-butanone
• 2-Butanone, 1- (4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5975	59.75%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8094	80.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9525	95.25%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6574	65.74%
P-glycoprotein inhibitior	-	0.9001	90.01%
P-glycoprotein substrate	-	0.9494	94.94%
CYP3A4 substrate	+	0.5892	58.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9066	90.66%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	+	0.6629	66.29%
CYP2C19 inhibition	+	0.8503	85.03%
CYP2D6 inhibition	-	0.8883	88.83%
CYP1A2 inhibition	-	0.6558	65.58%
CYP2C8 inhibition	-	0.6692	66.92%
CYP inhibitory promiscuity	+	0.7771	77.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7277	72.77%
Carcinogenicity (trinary)	Non-required	0.4395	43.95%
Eye corrosion	-	0.9719	97.19%
Eye irritation	-	0.9856	98.56%
Skin irritation	-	0.8164	81.64%
Skin corrosion	-	0.9179	91.79%
Ames mutagenesis	-	0.8754	87.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7154	71.54%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9145	91.45%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.7599	75.99%
Acute Oral Toxicity (c)	II	0.7394	73.94%
Estrogen receptor binding	-	0.4939	49.39%
Androgen receptor binding	+	0.5513	55.13%
Thyroid receptor binding	-	0.5446	54.46%
Glucocorticoid receptor binding	-	0.7013	70.13%
Aromatase binding	+	0.8685	86.85%
PPAR gamma	-	0.5213	52.13%
Honey bee toxicity	-	0.9679	96.79%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.8352	83.52%
Fish aquatic toxicity	+	0.7854	78.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	93.44%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	93.17%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.16%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.31%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.52%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.39%	92.68%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.23%	96.12%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.50%	97.53%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.89%	92.86%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.87%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.79%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 39385
• LOTUS: LTS0006162
• wikiData: Q2452254