pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane

C16H12F5N3S — CID 155653638

IUPACpentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-c2ccc(/C=C/c3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F5N3S/c17-25(18,19,20,21)16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-22-24-23-15/h1-11H,(H,22,23,24)/b8-3+
InChIKeySLZIFDGGUKPILW-FPYGCLRLSA-N
MW373.35 g/mol
LogP6.30
Rot. Bonds4

About pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane

pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane (PubChem CID 155653638) has the molecular formula C16H12F5N3S and a molecular weight of 373.35 g/mol. Its IUPAC name is pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane
PubChem CID155653638
Molecular FormulaC16H12F5N3S
Molecular Weight373.35 g/mol
Exact Mass373.07
IUPAC Namepentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-c2ccc(/C=C/c3cn[nH]n3)cc2)cc1
InChIInChI=1S/C16H12F5N3S/c17-25(18,19,20,21)16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-22-24-23-15/h1-11H,(H,22,23,24)/b8-3+
InChIKeySLZIFDGGUKPILW-FPYGCLRLSA-N
XLogP6.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.35
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-((1H-1,2,3-triazol-5-yl)methyl)-4'-(trifluoromethyl)biphenyl-4-sulfonamide
CID 24822863
4-[1-fluoro-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-yl]-2H-triazole
CID 88682899
4-[(E)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 155653399
4-[(E)-2-[4-(2-fluorophenyl)phenyl]ethenyl]-2H-triazole
CID 155653410
4-[(E)-2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 155653503
4-[(E)-2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole
CID 155653630
pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-lambda6-sulfane
CID 155653634
carbon dioxide;4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 176534536
carbon dioxide;4-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 176542837
4-[2-[4-[4-(trifluoromethylsulfanyl)phenyl]phenyl]ethenyl]-2H-triazole
CID 157700220
4-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-2H-triazole
CID 158425748
pentafluoro-[4-[2-(2H-triazol-4-yl)ethenyl]phenyl]-lambda6-sulfane
CID 159268194

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane (CID 155653638) is pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(-c2ccc(/C=C/c3cn[nH]n3)cc2)cc1.
What is the InChIKey of pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane?
The InChIKey is SLZIFDGGUKPILW-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H12F5N3S/c17-25(18,19,20,21)16-9-6-14(7-10-16)13-4-1-12(2-5-13)3-8-15-11-22-24-23-15/h1-11H,(H,22,23,24)/b8-3+.
What are the key properties of pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane has a molecular weight of 373.35 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 155653638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).