pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane

C14H10F5N3S2 — CID 155653583

IUPACpentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C14H10F5N3S2/c15-24(16,17,18,19)13-7-3-11(4-8-13)10-1-5-12(6-2-10)23-14-9-20-22-21-14/h1-9H,(H,20,21,22)
InChIKeyFJJNRVIYQNDIOV-UHFFFAOYSA-N
MW379.38 g/mol
LogP6.28
Rot. Bonds4

About pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane

pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane (PubChem CID 155653583) has the molecular formula C14H10F5N3S2 and a molecular weight of 379.38 g/mol. Its IUPAC name is pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane
PubChem CID155653583
Molecular FormulaC14H10F5N3S2
Molecular Weight379.38 g/mol
Exact Mass379.02
IUPAC Namepentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1
InChIInChI=1S/C14H10F5N3S2/c15-24(16,17,18,19)13-7-3-11(4-8-13)10-1-5-12(6-2-10)23-14-9-20-22-21-14/h1-9H,(H,20,21,22)
InChIKeyFJJNRVIYQNDIOV-UHFFFAOYSA-N
XLogP6.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane (CID 155653583) is pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(-c2ccc(Sc3cn[nH]n3)cc2)cc1.
What is the InChIKey of pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane?
The InChIKey is FJJNRVIYQNDIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N3S2/c15-24(16,17,18,19)13-7-3-11(4-8-13)10-1-5-12(6-2-10)23-14-9-20-22-21-14/h1-9H,(H,20,21,22).
What are the key properties of pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane has a molecular weight of 379.38 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[4-(2H-triazol-4-ylsulfanyl)phenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 155653583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).