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

C10H12N4OS — CID 24705395

IUPAC4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide
SMILESNC(=S)CCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H12N4OS/c11-8(16)4-3-7-14-10(15)13-6-2-1-5-9(13)12-14/h1-2,5-6H,3-4,7H2,(H2,11,16)
InChIKeyNLKDQFJTDXTPDJ-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.56
Rot. Bonds4

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

4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide (PubChem CID 24705395) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide
PubChem CID24705395
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide
SMILESNC(=S)CCCn1nc2ccccn2c1=O
InChIInChI=1S/C10H12N4OS/c11-8(16)4-3-7-14-10(15)13-6-2-1-5-9(13)12-14/h1-2,5-6H,3-4,7H2,(H2,11,16)
InChIKeyNLKDQFJTDXTPDJ-UHFFFAOYSA-N
XLogP0.56
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.56
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 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide?
The IUPAC name of 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide (CID 24705395) is 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide.
What is the SMILES notation for 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide?
The canonical SMILES for 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide is NC(=S)CCCn1nc2ccccn2c1=O.
What is the InChIKey of 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide?
The InChIKey is NLKDQFJTDXTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c11-8(16)4-3-7-14-10(15)13-6-2-1-5-9(13)12-14/h1-2,5-6H,3-4,7H2,(H2,11,16).
What are the key properties of 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide?
4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide has a molecular weight of 236.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)butanethioamide is sourced from PubChem (CID 24705395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).