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

C8H6BrN3OS — CID 62897105

IUPAC4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1
InChIInChI=1S/C8H6BrN3OS/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)
InChIKeyDBGGWRJBRWVTKQ-UHFFFAOYSA-N
MW272.13 g/mol
LogP1.99
Rot. Bonds1

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

4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62897105) has the molecular formula C8H6BrN3OS and a molecular weight of 272.13 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62897105
Molecular FormulaC8H6BrN3OS
Molecular Weight272.13 g/mol
Exact Mass270.94
IUPAC Name4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1
InChIInChI=1S/C8H6BrN3OS/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14)
InChIKeyDBGGWRJBRWVTKQ-UHFFFAOYSA-N
XLogP1.99
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 51.99
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-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62897105) is 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is DBGGWRJBRWVTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3OS/c9-5-1-3-6(4-2-5)12-7(13)10-11-8(12)14/h1-4H,(H,10,13)(H,11,14).
What are the key properties of 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 272.13 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62897105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).