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

C8H4F3N3OS — CID 62896332

IUPAC5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cc(F)cc(F)c1F
InChIInChI=1S/C8H4F3N3OS/c9-3-1-4(10)6(11)5(2-3)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16)
InChIKeyDBPVGXQHPGNMGB-UHFFFAOYSA-N
MW247.20 g/mol
LogP1.64
Rot. Bonds1

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

5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one (PubChem CID 62896332) has the molecular formula C8H4F3N3OS and a molecular weight of 247.20 g/mol. Its IUPAC name is 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
PubChem CID62896332
Molecular FormulaC8H4F3N3OS
Molecular Weight247.20 g/mol
Exact Mass247.00
IUPAC Name5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cc(F)cc(F)c1F
InChIInChI=1S/C8H4F3N3OS/c9-3-1-4(10)6(11)5(2-3)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16)
InChIKeyDBPVGXQHPGNMGB-UHFFFAOYSA-N
XLogP1.64
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one?
The IUPAC name of 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one (CID 62896332) is 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cc(F)cc(F)c1F.
What is the InChIKey of 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one?
The InChIKey is DBPVGXQHPGNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3N3OS/c9-3-1-4(10)6(11)5(2-3)14-7(15)12-13-8(14)16/h1-2H,(H,12,15)(H,13,16).
What are the key properties of 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one?
5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one has a molecular weight of 247.20 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-4-(2,3,5-trifluorophenyl)-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).