4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H5Br2N3OS — CID 107603632

IUPAC4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1c(Br)cccc1Br
InChIInChI=1S/C8H5Br2N3OS/c9-4-2-1-3-5(10)6(4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyVGFUIFXQXOEFMM-UHFFFAOYSA-N
MW351.02 g/mol
LogP2.75
Rot. Bonds1

About 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one

4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 107603632) has the molecular formula C8H5Br2N3OS and a molecular weight of 351.02 g/mol. Its IUPAC name is 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID107603632
Molecular FormulaC8H5Br2N3OS
Molecular Weight351.02 g/mol
Exact Mass348.85
IUPAC Name4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1c(Br)cccc1Br
InChIInChI=1S/C8H5Br2N3OS/c9-4-2-1-3-5(10)6(4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15)
InChIKeyVGFUIFXQXOEFMM-UHFFFAOYSA-N
XLogP2.75
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.02
LogP ≤ 52.75
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-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 107603632) is 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1c(Br)cccc1Br.
What is the InChIKey of 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is VGFUIFXQXOEFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2N3OS/c9-4-2-1-3-5(10)6(4)13-7(14)11-12-8(13)15/h1-3H,(H,11,14)(H,12,15).
What are the key properties of 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 351.02 g/mol, XLogP of 2.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dibromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 107603632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).