3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid

C11H11N3O4S — CID 117142451

IUPAC3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2nnc(C3CCS(=O)(=O)C3)n12
InChIInChI=1S/C11H11N3O4S/c15-11(16)8-2-1-3-9-12-13-10(14(8)9)7-4-5-19(17,18)6-7/h1-3,7H,4-6H2,(H,15,16)
InChIKeyKTUKBOOTNQWHLT-UHFFFAOYSA-N
MW281.29 g/mol
LogP0.33
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid

3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (PubChem CID 117142451) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
PubChem CID117142451
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2nnc(C3CCS(=O)(=O)C3)n12
InChIInChI=1S/C11H11N3O4S/c15-11(16)8-2-1-3-9-12-13-10(14(8)9)7-4-5-19(17,18)6-7/h1-3,7H,4-6H2,(H,15,16)
InChIKeyKTUKBOOTNQWHLT-UHFFFAOYSA-N
XLogP0.33
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid with MolForge

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Related Compounds

3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-5-amine
CID 117141245
3-cyclopropyl-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 83686835
methyl 3-(1,1-dioxothian-4-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
CID 117142477
3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid
CID 117142556
2-(1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117131313
3-(oxolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142582
2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117131698
3-(1-propan-2-ylpyrrolidin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142605
2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117131700
3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-amine
CID 117143756
2-(1,1-dioxothiolan-3-yl)imidazo[1,2-a]pyridin-5-amine
CID 117131128
methyl 3-(oxolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
CID 117142448

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (CID 117142451) is 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is O=C(O)c1cccc2nnc(C3CCS(=O)(=O)C3)n12.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The InChIKey is KTUKBOOTNQWHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c15-11(16)8-2-1-3-9-12-13-10(14(8)9)7-4-5-19(17,18)6-7/h1-3,7H,4-6H2,(H,15,16).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117142451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).