pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane

C24H23F5N4O2S — CID 11180022

IUPACpentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4cn[nH]n4)cc3)co2)cc1
InChIInChI=1S/C24H23F5N4O2S/c25-36(26,27,28,29)23-12-7-19(8-13-23)9-14-24-31-21(17-35-24)16-34-22-10-5-18(6-11-22)3-1-2-4-20-15-30-33-32-20/h5-15,17H,1-4,16H2,(H,30,32,33)/b14-9+
InChIKeyVUMCBGGDYRCGKT-NTEUORMPSA-N
MW526.53 g/mol
LogP7.76
Rot. Bonds11

About pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane

pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane (PubChem CID 11180022) has the molecular formula C24H23F5N4O2S and a molecular weight of 526.53 g/mol. Its IUPAC name is pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
PubChem CID11180022
Molecular FormulaC24H23F5N4O2S
Molecular Weight526.53 g/mol
Exact Mass526.15
IUPAC Namepentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4cn[nH]n4)cc3)co2)cc1
InChIInChI=1S/C24H23F5N4O2S/c25-36(26,27,28,29)23-12-7-19(8-13-23)9-14-24-31-21(17-35-24)16-34-22-10-5-18(6-11-22)3-1-2-4-20-15-30-33-32-20/h5-15,17H,1-4,16H2,(H,30,32,33)/b14-9+
InChIKeyVUMCBGGDYRCGKT-NTEUORMPSA-N
XLogP7.76
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.53
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
The IUPAC name of pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane (CID 11180022) is pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane.
What is the SMILES notation for pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
The canonical SMILES for pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane is FS(F)(F)(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCc4cn[nH]n4)cc3)co2)cc1.
What is the InChIKey of pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
The InChIKey is VUMCBGGDYRCGKT-NTEUORMPSA-N. The full InChI is InChI=1S/C24H23F5N4O2S/c25-36(26,27,28,29)23-12-7-19(8-13-23)9-14-24-31-21(17-35-24)16-34-22-10-5-18(6-11-22)3-1-2-4-20-15-30-33-32-20/h5-15,17H,1-4,16H2,(H,30,32,33)/b14-9+.
What are the key properties of pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane?
pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane has a molecular weight of 526.53 g/mol, XLogP of 7.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[(E)-2-[4-[[4-[4-(2H-triazol-4-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane is sourced from PubChem (CID 11180022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).