4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one

C11H9N3O2S — CID 83200939

IUPAC4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
SMILESO=C1CSCC1c1nc(-c2ccncc2)no1
InChIInChI=1S/C11H9N3O2S/c15-9-6-17-5-8(9)11-13-10(14-16-11)7-1-3-12-4-2-7/h1-4,8H,5-6H2
InChIKeyRBOIQEUOWNFXQW-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.53
Rot. Bonds2

About 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one

4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one (PubChem CID 83200939) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one.

Molecular Properties

Compound Name4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
PubChem CID83200939
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
SMILESO=C1CSCC1c1nc(-c2ccncc2)no1
InChIInChI=1S/C11H9N3O2S/c15-9-6-17-5-8(9)11-13-10(14-16-11)7-1-3-12-4-2-7/h1-4,8H,5-6H2
InChIKeyRBOIQEUOWNFXQW-UHFFFAOYSA-N
XLogP1.53
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-(3-ethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201124
4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200941
4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201600
4-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191770
4-[3-(5-methylpyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200950
4-[3-(3-ethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83201211
4-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83191782
4-[3-(3,5-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 113365698
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201200
4-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)thiolan-3-one
CID 83201031
5-(azetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole;dihydrochloride
CID 71778820
4-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiolan-3-one
CID 83200610

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
The IUPAC name of 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one (CID 83200939) is 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one.
What is the SMILES notation for 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
The canonical SMILES for 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one is O=C1CSCC1c1nc(-c2ccncc2)no1.
What is the InChIKey of 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
The InChIKey is RBOIQEUOWNFXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c15-9-6-17-5-8(9)11-13-10(14-16-11)7-1-3-12-4-2-7/h1-4,8H,5-6H2.
What are the key properties of 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one?
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one has a molecular weight of 247.28 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)thiolan-3-one is sourced from PubChem (CID 83200939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).