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

C9H11N3OS2 — CID 106006024

IUPAC4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCc1ccc(Cn2c(=O)[nH][nH]c2=S)s1
InChIInChI=1S/C9H11N3OS2/c1-2-6-3-4-7(15-6)5-12-8(13)10-11-9(12)14/h3-4H,2,5H2,1H3,(H,10,13)(H,11,14)
InChIKeyBERPVIBXWDOXFF-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.91
Rot. Bonds3

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

4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 106006024) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID106006024
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC Name4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCCc1ccc(Cn2c(=O)[nH][nH]c2=S)s1
InChIInChI=1S/C9H11N3OS2/c1-2-6-3-4-7(15-6)5-12-8(13)10-11-9(12)14/h3-4H,2,5H2,1H3,(H,10,13)(H,11,14)
InChIKeyBERPVIBXWDOXFF-UHFFFAOYSA-N
XLogP1.91
TPSA53.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 106006024) is 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is CCc1ccc(Cn2c(=O)[nH][nH]c2=S)s1.
What is the InChIKey of 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is BERPVIBXWDOXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS2/c1-2-6-3-4-7(15-6)5-12-8(13)10-11-9(12)14/h3-4H,2,5H2,1H3,(H,10,13)(H,11,14).
What are the key properties of 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 241.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-ethylthiophen-2-yl)methyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 106006024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).