4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

C9H8ClN3OS — CID 62896733

IUPAC4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3OS/c10-7-3-1-6(2-4-7)5-13-8(14)11-12-9(13)15/h1-4H,5H2,(H,11,14)(H,12,15)
InChIKeyIRXKMVHXXGQGJV-UHFFFAOYSA-N
MW241.70 g/mol
LogP1.94
Rot. Bonds2

About 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one

4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62896733) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62896733
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC Name4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C9H8ClN3OS/c10-7-3-1-6(2-4-7)5-13-8(14)11-12-9(13)15/h1-4H,5H2,(H,11,14)(H,12,15)
InChIKeyIRXKMVHXXGQGJV-UHFFFAOYSA-N
XLogP1.94
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 51.94
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-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62896733) is 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is IRXKMVHXXGQGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c10-7-3-1-6(2-4-7)5-13-8(14)11-12-9(13)15/h1-4H,5H2,(H,11,14)(H,12,15).
What are the key properties of 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 241.70 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).