5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one

C10H8F3N3OS — CID 62881173

IUPAC5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H8F3N3OS/c11-10(12,13)7-4-2-1-3-6(7)5-16-8(17)14-15-9(16)18/h1-4H,5H2,(H,14,17)(H,15,18)
InChIKeyZQYSLEYTROVARC-UHFFFAOYSA-N
MW275.25 g/mol
LogP2.30
Rot. Bonds2

About 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one

5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one (PubChem CID 62881173) has the molecular formula C10H8F3N3OS and a molecular weight of 275.25 g/mol. Its IUPAC name is 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one
PubChem CID62881173
Molecular FormulaC10H8F3N3OS
Molecular Weight275.25 g/mol
Exact Mass275.03
IUPAC Name5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C10H8F3N3OS/c11-10(12,13)7-4-2-1-3-6(7)5-16-8(17)14-15-9(16)18/h1-4H,5H2,(H,14,17)(H,15,18)
InChIKeyZQYSLEYTROVARC-UHFFFAOYSA-N
XLogP2.30
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 52.30
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 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one (CID 62881173) is 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one?
The InChIKey is ZQYSLEYTROVARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3OS/c11-10(12,13)7-4-2-1-3-6(7)5-16-8(17)14-15-9(16)18/h1-4H,5H2,(H,14,17)(H,15,18).
What are the key properties of 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one?
5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one has a molecular weight of 275.25 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62881173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).