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

C5H7N3OS — CID 2431970

IUPAC4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1C1CC1
InChIInChI=1S/C5H7N3OS/c9-4-6-7-5(10)8(4)3-1-2-3/h3H,1-2H2,(H,6,9)(H,7,10)
InChIKeyVOYLTNHAWCUHPY-UHFFFAOYSA-N
MW157.20 g/mol
LogP0.57
Rot. Bonds1

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

4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 2431970) has the molecular formula C5H7N3OS and a molecular weight of 157.20 g/mol. Its IUPAC name is 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID2431970
Molecular FormulaC5H7N3OS
Molecular Weight157.20 g/mol
Exact Mass157.03
IUPAC Name4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESO=c1[nH][nH]c(=S)n1C1CC1
InChIInChI=1S/C5H7N3OS/c9-4-6-7-5(10)8(4)3-1-2-3/h3H,1-2H2,(H,6,9)(H,7,10)
InChIKeyVOYLTNHAWCUHPY-UHFFFAOYSA-N
XLogP0.57
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.20
LogP ≤ 50.57
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-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 2431970) is 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one is O=c1[nH][nH]c(=S)n1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is VOYLTNHAWCUHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3OS/c9-4-6-7-5(10)8(4)3-1-2-3/h3H,1-2H2,(H,6,9)(H,7,10).
What are the key properties of 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 157.20 g/mol, XLogP of 0.57, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 2431970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).