pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane

C9H5F8N3S — CID 146270530

IUPACpentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane
SMILESFC(F)(F)c1cc(-c2ncn[nH]2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H5F8N3S/c10-9(11,12)6-1-5(8-18-4-19-20-8)2-7(3-6)21(13,14,15,16)17/h1-4H,(H,18,19,20)
InChIKeyAMGUOZQKGVJRNW-UHFFFAOYSA-N
MW339.21 g/mol
LogP5.15
Rot. Bonds2

About pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane

pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane (PubChem CID 146270530) has the molecular formula C9H5F8N3S and a molecular weight of 339.21 g/mol. Its IUPAC name is pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane
PubChem CID146270530
Molecular FormulaC9H5F8N3S
Molecular Weight339.21 g/mol
Exact Mass339.01
IUPAC Namepentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane
SMILESFC(F)(F)c1cc(-c2ncn[nH]2)cc(S(F)(F)(F)(F)F)c1
InChIInChI=1S/C9H5F8N3S/c10-9(11,12)6-1-5(8-18-4-19-20-8)2-7(3-6)21(13,14,15,16)17/h1-4H,(H,18,19,20)
InChIKeyAMGUOZQKGVJRNW-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.21
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane (CID 146270530) is pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane is FC(F)(F)c1cc(-c2ncn[nH]2)cc(S(F)(F)(F)(F)F)c1.
What is the InChIKey of pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane?
The InChIKey is AMGUOZQKGVJRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F8N3S/c10-9(11,12)6-1-5(8-18-4-19-20-8)2-7(3-6)21(13,14,15,16)17/h1-4H,(H,18,19,20).
What are the key properties of pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane?
pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane has a molecular weight of 339.21 g/mol, XLogP of 5.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[3-(1H-1,2,4-triazol-5-yl)-5-(trifluoromethyl)phenyl]-λ6-sulfane is sourced from PubChem (CID 146270530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).