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

C21H20F3N3O3S — CID 46839120

IUPACethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C21H20F3N3O3S/c1-3-29-20(28)12-30-19-9-8-18(10-14(19)2)31-13-16-11-27(26-25-16)17-6-4-15(5-7-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyVFHSNZWTZUBDBK-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.83
Rot. Bonds8

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

ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 46839120) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
PubChem CID46839120
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Nameethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(SCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C21H20F3N3O3S/c1-3-29-20(28)12-30-19-9-8-18(10-14(19)2)31-13-16-11-27(26-25-16)17-6-4-15(5-7-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3
InChIKeyVFHSNZWTZUBDBK-UHFFFAOYSA-N
XLogP4.83
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
ethyl 2-[4-[[4-[(4-methoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetate
CID 91265536
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
ethyl 2-[2-methyl-4-(thiophen-2-ylmethylsulfanyl)phenoxy]acetate
CID 101157474
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 150507229
ethyl 2-[2-methyl-4-[[5-oxo-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]methylsulfanyl]phenoxy]acetate
CID 171612738

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate (CID 46839120) is ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate is CCOC(=O)COc1ccc(SCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1C.
What is the InChIKey of ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is VFHSNZWTZUBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-3-29-20(28)12-30-19-9-8-18(10-14(19)2)31-13-16-11-27(26-25-16)17-6-4-15(5-7-17)21(22,23)24/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate?
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 451.47 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 46839120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).