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

C10H8F5N3S — CID 155653634

IUPACpentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(/C=C/c2cn[nH]n2)cc1
InChIInChI=1S/C10H8F5N3S/c11-19(12,13,14,15)10-5-2-8(3-6-10)1-4-9-7-16-18-17-9/h1-7H,(H,16,17,18)/b4-1+
InChIKeyKIACPRFYFRIIQS-DAFODLJHSA-N
MW297.25 g/mol
LogP4.63
Rot. Bonds3

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

pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane (PubChem CID 155653634) has the molecular formula C10H8F5N3S and a molecular weight of 297.25 g/mol. Its IUPAC name is pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane
PubChem CID155653634
Molecular FormulaC10H8F5N3S
Molecular Weight297.25 g/mol
Exact Mass297.04
IUPAC Namepentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane
SMILESFS(F)(F)(F)(F)c1ccc(/C=C/c2cn[nH]n2)cc1
InChIInChI=1S/C10H8F5N3S/c11-19(12,13,14,15)10-5-2-8(3-6-10)1-4-9-7-16-18-17-9/h1-7H,(H,16,17,18)/b4-1+
InChIKeyKIACPRFYFRIIQS-DAFODLJHSA-N
XLogP4.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane (CID 155653634) is pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane is FS(F)(F)(F)(F)c1ccc(/C=C/c2cn[nH]n2)cc1.
What is the InChIKey of pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane?
The InChIKey is KIACPRFYFRIIQS-DAFODLJHSA-N. The full InChI is InChI=1S/C10H8F5N3S/c11-19(12,13,14,15)10-5-2-8(3-6-10)1-4-9-7-16-18-17-9/h1-7H,(H,16,17,18)/b4-1+.
What are the key properties of pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane?
pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane has a molecular weight of 297.25 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[(E)-2-(2H-triazol-4-yl)ethenyl]phenyl]-λ6-sulfane is sourced from PubChem (CID 155653634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).