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

C10H12N4OS — CID 43367988

IUPAC2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
SMILESCC(Cn1nc2ccccn2c1=O)C(N)=S
InChIInChI=1S/C10H12N4OS/c1-7(9(11)16)6-14-10(15)13-5-3-2-4-8(13)12-14/h2-5,7H,6H2,1H3,(H2,11,16)
InChIKeyVBEJNLBWYJDSLU-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.42
Rot. Bonds3

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

2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide (PubChem CID 43367988) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
PubChem CID43367988
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide
SMILESCC(Cn1nc2ccccn2c1=O)C(N)=S
InChIInChI=1S/C10H12N4OS/c1-7(9(11)16)6-14-10(15)13-5-3-2-4-8(13)12-14/h2-5,7H,6H2,1H3,(H2,11,16)
InChIKeyVBEJNLBWYJDSLU-UHFFFAOYSA-N
XLogP0.42
TPSA65.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.42
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 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide (CID 43367988) is 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide is CC(Cn1nc2ccccn2c1=O)C(N)=S.
What is the InChIKey of 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
The InChIKey is VBEJNLBWYJDSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c1-7(9(11)16)6-14-10(15)13-5-3-2-4-8(13)12-14/h2-5,7H,6H2,1H3,(H2,11,16).
What are the key properties of 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide?
2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide has a molecular weight of 236.30 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanethioamide is sourced from PubChem (CID 43367988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).