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

C10H17N3OS — CID 62896533

IUPAC4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C1CCCCC1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-7(8-5-3-2-4-6-8)13-9(14)11-12-10(13)15/h7-8H,2-6H2,1H3,(H,11,14)(H,12,15)
InChIKeyRHJRLDQEXLJTSQ-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.38
Rot. Bonds2

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

4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 62896533) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID62896533
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCC(C1CCCCC1)n1c(=O)[nH][nH]c1=S
InChIInChI=1S/C10H17N3OS/c1-7(8-5-3-2-4-6-8)13-9(14)11-12-10(13)15/h7-8H,2-6H2,1H3,(H,11,14)(H,12,15)
InChIKeyRHJRLDQEXLJTSQ-UHFFFAOYSA-N
XLogP2.38
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.38
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-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 62896533) is 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is CC(C1CCCCC1)n1c(=O)[nH][nH]c1=S.
What is the InChIKey of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is RHJRLDQEXLJTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-7(8-5-3-2-4-6-8)13-9(14)11-12-10(13)15/h7-8H,2-6H2,1H3,(H,11,14)(H,12,15).
What are the key properties of 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 227.33 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylethyl)-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 62896533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).