3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide

C9H10N4OS — CID 24708462

IUPAC3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
SMILESNC(=S)CCn1nc2ccccn2c1=O
InChIInChI=1S/C9H10N4OS/c10-7(15)4-6-13-9(14)12-5-2-1-3-8(12)11-13/h1-3,5H,4,6H2,(H2,10,15)
InChIKeyIWRLTPFYQKZJTB-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.17
Rot. Bonds3

About 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide

3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide (PubChem CID 24708462) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
PubChem CID24708462
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
SMILESNC(=S)CCn1nc2ccccn2c1=O
InChIInChI=1S/C9H10N4OS/c10-7(15)4-6-13-9(14)12-5-2-1-3-8(12)11-13/h1-3,5H,4,6H2,(H2,10,15)
InChIKeyIWRLTPFYQKZJTB-UHFFFAOYSA-N
XLogP0.17
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.17
H-Bond Donors ≤ 51
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 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
The IUPAC name of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide (CID 24708462) is 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide.
What is the SMILES notation for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
The canonical SMILES for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide is NC(=S)CCn1nc2ccccn2c1=O.
What is the InChIKey of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
The InChIKey is IWRLTPFYQKZJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c10-7(15)4-6-13-9(14)12-5-2-1-3-8(12)11-13/h1-3,5H,4,6H2,(H2,10,15).
What are the key properties of 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide has a molecular weight of 222.27 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide is sourced from PubChem (CID 24708462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).