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

C9H8ClN3OS — CID 62898417

IUPAC4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1ccc(-n2c(=O)[nH][nH]c2=S)cc1Cl
InChIInChI=1S/C9H8ClN3OS/c1-5-2-3-6(4-7(5)10)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKeyKPXADQZOPQWHFL-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.19
Rot. Bonds1

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

4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62898417) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62898417
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1ccc(-n2c(=O)[nH][nH]c2=S)cc1Cl
InChIInChI=1S/C9H8ClN3OS/c1-5-2-3-6(4-7(5)10)13-8(14)11-12-9(13)15/h2-4H,1H3,(H,11,14)(H,12,15)
InChIKeyKPXADQZOPQWHFL-UHFFFAOYSA-N
XLogP2.19
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.19
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-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62898417) is 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1ccc(-n2c(=O)[nH][nH]c2=S)cc1Cl.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is KPXADQZOPQWHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-5-2-3-6(4-7(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-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 241.70 g/mol, XLogP of 2.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62898417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).