4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole

C24H20F4N4O3S — CID 69292874

IUPAC4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
SMILESFc1cc(OCc2coc(C=Cc3ccc(SC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1
InChIInChI=1S/C24H20F4N4O3S/c25-22-13-20(5-4-18(22)14-33-12-11-32-10-9-29-31-32)34-15-19-16-35-23(30-19)8-3-17-1-6-21(7-2-17)36-24(26,27)28/h1-10,13,16H,11-12,14-15H2
InChIKeyQPBHWDLDOZAYRG-UHFFFAOYSA-N
MW520.51 g/mol
LogP5.98
Rot. Bonds11

About 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole

4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole (PubChem CID 69292874) has the molecular formula C24H20F4N4O3S and a molecular weight of 520.51 g/mol. Its IUPAC name is 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
PubChem CID69292874
Molecular FormulaC24H20F4N4O3S
Molecular Weight520.51 g/mol
Exact Mass520.12
IUPAC Name4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
SMILESFc1cc(OCc2coc(C=Cc3ccc(SC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1
InChIInChI=1S/C24H20F4N4O3S/c25-22-13-20(5-4-18(22)14-33-12-11-32-10-9-29-31-32)34-15-19-16-35-23(30-19)8-3-17-1-6-21(7-2-17)36-24(26,27)28/h1-10,13,16H,11-12,14-15H2
InChIKeyQPBHWDLDOZAYRG-UHFFFAOYSA-N
XLogP5.98
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
CID 11191697
4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 69291809
pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 173179824
methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11215375
4-[[1-[3-(triazol-1-yl)propyl]indol-5-yl]oxymethyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 139970307
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 69112073
4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one
CID 69346364
4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[2-[3-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 69422665
4-(triazol-1-ylmethyl)-2-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-1,3-oxazole
CID 11179409
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 11260158

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole (CID 69292874) is 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole is Fc1cc(OCc2coc(C=Cc3ccc(SC(F)(F)F)cc3)n2)ccc1COCCn1ccnn1.
What is the InChIKey of 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is QPBHWDLDOZAYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N4O3S/c25-22-13-20(5-4-18(22)14-33-12-11-32-10-9-29-31-32)34-15-19-16-35-23(30-19)8-3-17-1-6-21(7-2-17)36-24(26,27)28/h1-10,13,16H,11-12,14-15H2.
What are the key properties of 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole?
4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 520.51 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 69292874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).