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

C9H5BrF3N3OS — CID 62897272

IUPAC4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H5BrF3N3OS/c10-4-1-2-6(5(3-4)9(11,12)13)16-7(17)14-15-8(16)18/h1-3H,(H,14,17)(H,15,18)
InChIKeyCIZSPIITJNMPRT-UHFFFAOYSA-N
MW340.12 g/mol
LogP3.00
Rot. Bonds1

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

4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62897272) has the molecular formula C9H5BrF3N3OS and a molecular weight of 340.12 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62897272
Molecular FormulaC9H5BrF3N3OS
Molecular Weight340.12 g/mol
Exact Mass338.93
IUPAC Name4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C9H5BrF3N3OS/c10-4-1-2-6(5(3-4)9(11,12)13)16-7(17)14-15-8(16)18/h1-3H,(H,14,17)(H,15,18)
InChIKeyCIZSPIITJNMPRT-UHFFFAOYSA-N
XLogP3.00
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 53.00
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-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62897272) is 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is CIZSPIITJNMPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3N3OS/c10-4-1-2-6(5(3-4)9(11,12)13)16-7(17)14-15-8(16)18/h1-3H,(H,14,17)(H,15,18).
What are the key properties of 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 340.12 g/mol, XLogP of 3.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethyl)phenyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62897272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).