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

C24H20F4N4O2S — CID 155093443

IUPAC2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(SCCCc3cn[nH]n3)cc2)co1
InChIInChI=1S/C24H20F4N4O2S/c25-22-12-17(24(26,27)28)5-3-16(22)4-10-23-30-19(15-34-23)14-33-20-6-8-21(9-7-20)35-11-1-2-18-13-29-32-31-18/h3-10,12-13,15H,1-2,11,14H2,(H,29,31,32)/b10-4+
InChIKeyDAJHTZSMBQZNNC-ONNFQVAWSA-N
MW504.51 g/mol
LogP6.42
Rot. Bonds10

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

2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 155093443) has the molecular formula C24H20F4N4O2S and a molecular weight of 504.51 g/mol. Its IUPAC name is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole
PubChem CID155093443
Molecular FormulaC24H20F4N4O2S
Molecular Weight504.51 g/mol
Exact Mass504.12
IUPAC Name2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole
SMILESFc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(SCCCc3cn[nH]n3)cc2)co1
InChIInChI=1S/C24H20F4N4O2S/c25-22-12-17(24(26,27)28)5-3-16(22)4-10-23-30-19(15-34-23)14-33-20-6-8-21(9-7-20)35-11-1-2-18-13-29-32-31-18/h3-10,12-13,15H,1-2,11,14H2,(H,29,31,32)/b10-4+
InChIKeyDAJHTZSMBQZNNC-ONNFQVAWSA-N
XLogP6.42
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[2-(2H-triazol-4-yl)ethylsulfinylmethyl]phenoxy]methyl]-1,3-oxazole
CID 69466200
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-(4-pyrazol-1-ylbutyl)phenoxy]methyl]-1,3-oxazole
CID 155093363
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(tetrazol-2-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 155093404
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
CID 69423438
2-[5-[4-[4-[[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]pyrazol-1-yl]-N,N-dimethylacetamide
CID 139970230
2-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]-5-(1H-imidazol-5-yl)-4-methyl-1,3-oxazole
CID 90853462
[2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methanol
CID 68939513
4-[[1-[4-[4-[[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]triazol-4-yl]methyl]-1,4-thiazinane 1,1-dioxide
CID 175065879
[2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methyl-triphenylphosphanium chloride
CID 155093369
4-[[4-(4-pyridin-2-ylbutyl)phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 139970287
2-[[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methoxy]ethanol
CID 139970335
(Z)-N'-[4-[4-[[2-[(E)-2-(4-bromo-2-fluorophenyl)ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butyl]ethene-1,2-diamine
CID 142575671

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole (CID 155093443) is 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole is Fc1cc(C(F)(F)F)ccc1/C=C/c1nc(COc2ccc(SCCCc3cn[nH]n3)cc2)co1.
What is the InChIKey of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is DAJHTZSMBQZNNC-ONNFQVAWSA-N. The full InChI is InChI=1S/C24H20F4N4O2S/c25-22-12-17(24(26,27)28)5-3-16(22)4-10-23-30-19(15-34-23)14-33-20-6-8-21(9-7-20)35-11-1-2-18-13-29-32-31-18/h3-10,12-13,15H,1-2,11,14H2,(H,29,31,32)/b10-4+.
What are the key properties of 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 504.51 g/mol, XLogP of 6.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethenyl]-4-[[4-[3-(2H-triazol-4-yl)propylsulfanyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 155093443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).