ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate

C21H20F3N3O4S — CID 171612738

IUPACethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C21H20F3N3O4S/c1-3-30-19(28)11-31-18-9-8-15(10-14(18)2)32-13-27-20(29)26(12-25-27)17-7-5-4-6-16(17)21(22,23)24/h4-10,12H,3,11,13H2,1-2H3
InChIKeyWVEIDZIBKUVZLZ-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.05
Rot. Bonds8

About ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate

ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 171612738) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate
PubChem CID171612738
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Nameethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C21H20F3N3O4S/c1-3-30-19(28)11-31-18-9-8-15(10-14(18)2)32-13-27-20(29)26(12-25-27)17-7-5-4-6-16(17)21(22,23)24/h4-10,12H,3,11,13H2,1-2H3
InChIKeyWVEIDZIBKUVZLZ-UHFFFAOYSA-N
XLogP4.05
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate with MolForge

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Related Compounds

2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
CID 171612640
2-[2-methyl-4-[[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetic acid
CID 171612694
2-[4-[[4-(2-bromo-5-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 171612659
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
CID 101157474
CID 89085606
CID 89085606
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
ethyl 2-[4-fluoro-2-methyl-5-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]phenoxy]acetate
CID 154029882
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate (CID 171612738) is ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1ccc(SCn2ncn(-c3ccccc3C(F)(F)F)c2=O)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is WVEIDZIBKUVZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-3-30-19(28)11-31-18-9-8-15(10-14(18)2)32-13-27-20(29)26(12-25-27)17-7-5-4-6-16(17)21(22,23)24/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 467.47 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 171612738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).