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

C9H6F3N3OS — CID 2823925

IUPAC5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)5-2-1-3-6(4-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17)
InChIKeyMKUCSZWKTPEFFQ-UHFFFAOYSA-N
MW261.23 g/mol
LogP2.24
Rot. Bonds1

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

5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one (PubChem CID 2823925) has the molecular formula C9H6F3N3OS and a molecular weight of 261.23 g/mol. Its IUPAC name is 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
PubChem CID2823925
Molecular FormulaC9H6F3N3OS
Molecular Weight261.23 g/mol
Exact Mass261.02
IUPAC Name5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H6F3N3OS/c10-9(11,12)5-2-1-3-6(4-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17)
InChIKeyMKUCSZWKTPEFFQ-UHFFFAOYSA-N
XLogP2.24
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 52.24
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-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one (CID 2823925) is 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
The InChIKey is MKUCSZWKTPEFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3OS/c10-9(11,12)5-2-1-3-6(4-5)15-7(16)13-14-8(15)17/h1-4H,(H,13,16)(H,14,17).
What are the key properties of 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one?
5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one has a molecular weight of 261.23 g/mol, XLogP of 2.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2823925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).