2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole

C24H20F4N4O3S — CID 69466200

IUPAC2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole
SMILESO=S(CCc1cn[nH]n1)Cc1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3F)n2)cc1
InChIInChI=1S/C24H20F4N4O3S/c25-22-11-18(24(26,27)28)5-3-17(22)4-8-23-30-20(14-35-23)13-34-21-6-1-16(2-7-21)15-36(33)10-9-19-12-29-32-31-19/h1-8,11-12,14H,9-10,13,15H2,(H,29,31,32)
InChIKeyOXZALNCAEDEQEV-UHFFFAOYSA-N
MW520.51 g/mol
LogP5.19
Rot. Bonds10

About 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 69466200) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole
PubChem CID69466200
Molecular FormulaC24H20F4N4O3S
Molecular Weight520.51 g/mol
Exact Mass520.12
IUPAC Name2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole
SMILESO=S(CCc1cn[nH]n1)Cc1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3F)n2)cc1
InChIInChI=1S/C24H20F4N4O3S/c25-22-11-18(24(26,27)28)5-3-17(22)4-8-23-30-20(14-35-23)13-34-21-6-1-16(2-7-21)15-36(33)10-9-19-12-29-32-31-19/h1-8,11-12,14H,9-10,13,15H2,(H,29,31,32)
InChIKeyOXZALNCAEDEQEV-UHFFFAOYSA-N
XLogP5.19
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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C25H23F3N4O2
CID 204100
4-[[4-[3-(triazol-1-yl)propylsulfanyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 9805426
4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10139951
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
1-[2-(4-{2-[(E)-2-(4-Trifluoromethanesulfinyl-phenyl)-vinyl]-oxazol-4-ylmethoxy}-phenylmethanesulfinyl)-ethyl]-1H-[1,2,3]triazole
CID 11157095
2-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 11178809
4-[4-(4-{2-[(E)-2-(-4-Pentafluorosulfanyl-phenyl)-vinyl]-oxazol-4-ylmethoxy}-phenyl)-butyl]-1H-[1,2,3]triazole
CID 11180022
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11193117
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
CID 11202839
4-[[4-[4-(triazol-1-yl)but-1-ynyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 11203040
2-[2-(4-{2-[2-(E)-(4-Trifluoromethoxy-phenyl)-vinyl]-oxazol-4-ylmethoxy}-benzyloxy)-ethyl]-2H-[1,2,3]triazole
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole (CID 69466200) is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole is O=S(CCc1cn[nH]n1)Cc1ccc(OCc2coc(C=Cc3ccc(C(F)(F)F)cc3F)n2)cc1.
What is the InChIKey of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is OXZALNCAEDEQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c25-22-11-18(24(26,27)28)5-3-17(22)4-8-23-30-20(14-35-23)13-34-21-6-1-16(2-7-21)15-36(33)10-9-19-12-29-32-31-19/h1-8,11-12,14H,9-10,13,15H2,(H,29,31,32).
What are the key properties of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole?
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 520.51 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 69466200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).