4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H5F2N3OS — CID 25196727

IUPAC4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C8H5F2N3OS/c9-5-2-1-4(3-6(5)10)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyCGUHCZBFDGAJEG-UHFFFAOYSA-N
MW229.21 g/mol
LogP1.50
Rot. Bonds1

About 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 25196727) has the molecular formula C8H5F2N3OS and a molecular weight of 229.21 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID25196727
Molecular FormulaC8H5F2N3OS
Molecular Weight229.21 g/mol
Exact Mass229.01
IUPAC Name4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(F)c(F)c1
InChIInChI=1S/C8H5F2N3OS/c9-5-2-1-4(3-6(5)10)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyCGUHCZBFDGAJEG-UHFFFAOYSA-N
XLogP1.50
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 25196727) is 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is CGUHCZBFDGAJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N3OS/c9-5-2-1-4(3-6(5)10)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15).
What are the key properties of 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 229.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 25196727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).