pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane

C23H21F5N4O3S — CID 173179824

IUPACpentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C23H21F5N4O3S/c24-36(25,26,27,28)22-8-3-18(4-9-22)5-10-23-30-20(17-35-23)16-34-21-6-1-19(2-7-21)15-33-14-13-32-12-11-29-31-32/h1-12,17H,13-16H2
InChIKeyMDYNILNNFWBBMH-UHFFFAOYSA-N
MW528.50 g/mol
LogP6.89
Rot. Bonds11

About pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane

pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane (PubChem CID 173179824) has the molecular formula C23H21F5N4O3S and a molecular weight of 528.50 g/mol. Its IUPAC name is pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
PubChem CID173179824
Molecular FormulaC23H21F5N4O3S
Molecular Weight528.50 g/mol
Exact Mass528.13
IUPAC Namepentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C23H21F5N4O3S/c24-36(25,26,27,28)22-8-3-18(4-9-22)5-10-23-30-20(17-35-23)16-34-21-6-1-19(2-7-21)15-33-14-13-32-12-11-29-31-32/h1-12,17H,13-16H2
InChIKeyMDYNILNNFWBBMH-UHFFFAOYSA-N
XLogP6.89
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
CID 11215313
4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 69291809
methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11215375
2-[(E)-2-(4-ethynylphenyl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 146831159
4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
CID 69292874
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 69112073
pentafluoro-[4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenyl]sulfonylmethyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 72968450
2-[5-[4-[4-[[2-[2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]tetrazol-1-yl]ethanol
CID 72968435
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
4-[[2-[(E)-2-[4-(pentafluoro-λ6-sulfanyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 131726505
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
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

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane (CID 173179824) is pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(C=Cc2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
The InChIKey is MDYNILNNFWBBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3S/c24-36(25,26,27,28)22-8-3-18(4-9-22)5-10-23-30-20(17-35-23)16-34-21-6-1-19(2-7-21)15-33-14-13-32-12-11-29-31-32/h1-12,17H,13-16H2.
What are the key properties of pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane has a molecular weight of 528.50 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 173179824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).