4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one

C11H8N4OS — CID 62898605

IUPAC4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc2ncccc12
InChIInChI=1S/C11H8N4OS/c16-10-13-14-11(17)15(10)9-5-1-4-8-7(9)3-2-6-12-8/h1-6H,(H,13,16)(H,14,17)
InChIKeyBAZADLRIICGNIY-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.77
Rot. Bonds1

About 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one

4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898605) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898605
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1cccc2ncccc12
InChIInChI=1S/C11H8N4OS/c16-10-13-14-11(17)15(10)9-5-1-4-8-7(9)3-2-6-12-8/h1-6H,(H,13,16)(H,14,17)
InChIKeyBAZADLRIICGNIY-UHFFFAOYSA-N
XLogP1.77
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898605) is 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1cccc2ncccc12.
What is the InChIKey of 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is BAZADLRIICGNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c16-10-13-14-11(17)15(10)9-5-1-4-8-7(9)3-2-6-12-8/h1-6H,(H,13,16)(H,14,17).
What are the key properties of 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 244.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-quinolin-5-yl-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).