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

C9H8BrN3OS — CID 62898020

IUPAC4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cc(-n2c(=O)[nH][nH]c2=S)ccc1Br
InChIInChI=1S/C9H8BrN3OS/c1-5-4-6(2-3-7(5)10)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKeyXSXXOAGBEDXFJF-UHFFFAOYSA-N
MW286.15 g/mol
LogP2.29
Rot. Bonds1

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

4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898020) has the molecular formula C9H8BrN3OS and a molecular weight of 286.15 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898020
Molecular FormulaC9H8BrN3OS
Molecular Weight286.15 g/mol
Exact Mass284.96
IUPAC Name4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cc(-n2c(=O)[nH][nH]c2=S)ccc1Br
InChIInChI=1S/C9H8BrN3OS/c1-5-4-6(2-3-7(5)10)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKeyXSXXOAGBEDXFJF-UHFFFAOYSA-N
XLogP2.29
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.15
LogP ≤ 52.29
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-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898020) is 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1cc(-n2c(=O)[nH][nH]c2=S)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is XSXXOAGBEDXFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3OS/c1-5-4-6(2-3-7(5)10)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15).
What are the key properties of 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 286.15 g/mol, XLogP of 2.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).