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

C9H6F3N3O2S — CID 25196619

IUPAC5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)17-6-3-1-5(2-4-6)15-7(16)13-14-8(15)18/h1-4H,(H,13,16)(H,14,18)
InChIKeyPRUDXWICMDGQPA-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.12
Rot. Bonds2

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

5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one (PubChem CID 25196619) has the molecular formula C9H6F3N3O2S and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one
PubChem CID25196619
Molecular FormulaC9H6F3N3O2S
Molecular Weight277.23 g/mol
Exact Mass277.01
IUPAC Name5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C9H6F3N3O2S/c10-9(11,12)17-6-3-1-5(2-4-6)15-7(16)13-14-8(15)18/h1-4H,(H,13,16)(H,14,18)
InChIKeyPRUDXWICMDGQPA-UHFFFAOYSA-N
XLogP2.12
TPSA62.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-propan-2-yloxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898037
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 2736604
4-propan-2-yl-3-[4-(trifluoromethoxy)phenyl]-1H-imidazole-2-thione
CID 64864702
2-sulfanylidene-1-[4-(trifluoromethoxy)phenyl]pyrimidin-4-one
CID 62404667
4-(4-propylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 62898776
4-(4-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 2744926
4-(3,4-dimethoxyphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 25196615
5-fluoro-6-phenyl-3-[4-(trifluoromethoxy)phenyl]-1H-pyrimidine-2,4-dione
CID 19896214
4-methylidene-1-[4-(trifluoromethoxy)phenyl]azetidin-2-one
CID 171061640
1-[4-(trifluoromethoxy)phenyl]-2H-tetrazole-5-thione
CID 2732840
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
1-methyl-2-[4-(trifluoromethoxy)phenyl]pyrazol-3-one
CID 90883042

Frequently Asked Questions

What is the IUPAC name of 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one?
The IUPAC name of 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one (CID 25196619) is 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one.
What is the SMILES notation for 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one?
The canonical SMILES for 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one?
The InChIKey is PRUDXWICMDGQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N3O2S/c10-9(11,12)17-6-3-1-5(2-4-6)15-7(16)13-14-8(15)18/h1-4H,(H,13,16)(H,14,18).
What are the key properties of 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one?
5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one has a molecular weight of 277.23 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanylidene-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazolidin-3-one is sourced from PubChem (CID 25196619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).