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

C8H10N4O2S — CID 106389871

IUPAC4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cnc(C(C)n2c(=O)[nH][nH]c2=S)o1
InChIInChI=1S/C8H10N4O2S/c1-4-3-9-6(14-4)5(2)12-7(13)10-11-8(12)15/h3,5H,1-2H3,(H,10,13)(H,11,15)
InChIKeyQBVJKYMMMMOQBF-UHFFFAOYSA-N
MW226.26 g/mol
LogP1.14
Rot. Bonds2

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

4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (PubChem CID 106389871) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
PubChem CID106389871
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one
SMILESCc1cnc(C(C)n2c(=O)[nH][nH]c2=S)o1
InChIInChI=1S/C8H10N4O2S/c1-4-3-9-6(14-4)5(2)12-7(13)10-11-8(12)15/h3,5H,1-2H3,(H,10,13)(H,11,15)
InChIKeyQBVJKYMMMMOQBF-UHFFFAOYSA-N
XLogP1.14
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The IUPAC name of 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one (CID 106389871) is 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one.
What is the SMILES notation for 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The canonical SMILES for 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is Cc1cnc(C(C)n2c(=O)[nH][nH]c2=S)o1.
What is the InChIKey of 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
The InChIKey is QBVJKYMMMMOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-4-3-9-6(14-4)5(2)12-7(13)10-11-8(12)15/h3,5H,1-2H3,(H,10,13)(H,11,15).
What are the key properties of 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one?
4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one has a molecular weight of 226.26 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-5-sulfanylidene-1,2,4-triazolidin-3-one is sourced from PubChem (CID 106389871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).