4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one

C8H7N3OS — CID 2736604

IUPAC4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKeyRAOXPTJDYMBTGU-UHFFFAOYSA-N
MW193.23 g/mol
LogP1.22
Rot. Bonds1

About 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one

4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 2736604) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID2736604
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1-c1ccccc1
InChIInChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
InChIKeyRAOXPTJDYMBTGU-UHFFFAOYSA-N
XLogP1.22
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 51.22
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-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 2736604) is 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1-c1ccccc1.
What is the InChIKey of 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is RAOXPTJDYMBTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3OS/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13).
What are the key properties of 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 193.23 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2736604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).