2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde

C12H13N3O3S — CID 117129768

IUPAC2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2nc(CC3CCCS3(=O)=O)nn2c1
InChIInChI=1S/C12H13N3O3S/c16-8-9-3-4-12-13-11(14-15(12)7-9)6-10-2-1-5-19(10,17)18/h3-4,7-8,10H,1-2,5-6H2
InChIKeyJXFTUWVVQXAUSG-UHFFFAOYSA-N
MW279.32 g/mol
LogP0.66
Rot. Bonds3

About 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde

2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde (PubChem CID 117129768) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
PubChem CID117129768
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2nc(CC3CCCS3(=O)=O)nn2c1
InChIInChI=1S/C12H13N3O3S/c16-8-9-3-4-12-13-11(14-15(12)7-9)6-10-2-1-5-19(10,17)18/h3-4,7-8,10H,1-2,5-6H2
InChIKeyJXFTUWVVQXAUSG-UHFFFAOYSA-N
XLogP0.66
TPSA81.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde with MolForge

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Related Compounds

2-[(1-methylpyrrolidin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129065
2-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129197
2-(piperidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117130058
2-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117130916
2-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117132118
2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-7-carbaldehyde
CID 117133878
2-[(1,1-dioxothian-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117129230
2-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117130450
2-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 115003847
2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117136895
2-[(1,1-dioxothiolan-2-yl)methyl]imidazo[1,2-a]pyridin-6-ol
CID 117129794
2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117129937

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde?
The IUPAC name of 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde (CID 117129768) is 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde?
The canonical SMILES for 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde is O=Cc1ccc2nc(CC3CCCS3(=O)=O)nn2c1.
What is the InChIKey of 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde?
The InChIKey is JXFTUWVVQXAUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-8-9-3-4-12-13-11(14-15(12)7-9)6-10-2-1-5-19(10,17)18/h3-4,7-8,10H,1-2,5-6H2.
What are the key properties of 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde?
2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde has a molecular weight of 279.32 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 117129768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).