4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione

C9H9N3OS — CID 15041342

IUPAC4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione
SMILESCCn1c(-c2ccncc2)noc1=S
InChIInChI=1S/C9H9N3OS/c1-2-12-8(11-13-9(12)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3
InChIKeyDDXQMIVWZRICJS-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.29
Rot. Bonds2

About 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione

4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione (PubChem CID 15041342) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione.

Molecular Properties

Compound Name4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione
PubChem CID15041342
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione
SMILESCCn1c(-c2ccncc2)noc1=S
InChIInChI=1S/C9H9N3OS/c1-2-12-8(11-13-9(12)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3
InChIKeyDDXQMIVWZRICJS-UHFFFAOYSA-N
XLogP2.29
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.29
H-Bond Donors ≤ 50
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-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione?
The IUPAC name of 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione (CID 15041342) is 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione.
What is the SMILES notation for 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione?
The canonical SMILES for 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione is CCn1c(-c2ccncc2)noc1=S.
What is the InChIKey of 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione?
The InChIKey is DDXQMIVWZRICJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-2-12-8(11-13-9(12)14)7-3-5-10-6-4-7/h3-6H,2H2,1H3.
What are the key properties of 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione?
4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione has a molecular weight of 207.26 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-pyridin-4-yl-1,2,4-oxadiazole-5-thione is sourced from PubChem (CID 15041342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).