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

C12H13N3O4S — CID 117131700

IUPAC2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2nc(C3CCCS(=O)(=O)C3)nn12
InChIInChI=1S/C12H13N3O4S/c16-12(17)9-4-1-5-10-13-11(14-15(9)10)8-3-2-6-20(18,19)7-8/h1,4-5,8H,2-3,6-7H2,(H,16,17)
InChIKeyNIJJHHVMPLLBTL-UHFFFAOYSA-N
MW295.32 g/mol
LogP0.72
Rot. Bonds2

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

2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 117131700) has the molecular formula C12H13N3O4S and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
PubChem CID117131700
Molecular FormulaC12H13N3O4S
Molecular Weight295.32 g/mol
Exact Mass295.06
IUPAC Name2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)c1cccc2nc(C3CCCS(=O)(=O)C3)nn12
InChIInChI=1S/C12H13N3O4S/c16-12(17)9-4-1-5-10-13-11(14-15(9)10)8-3-2-6-20(18,19)7-8/h1,4-5,8H,2-3,6-7H2,(H,16,17)
InChIKeyNIJJHHVMPLLBTL-UHFFFAOYSA-N
XLogP0.72
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)thiane 1,1-dioxide
CID 117131596
2-(1,1-dioxothian-3-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117131698
3-(5-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)thiolane 1,1-dioxide
CID 117131136
2-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117131133
3-(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)thiolane 1,1-dioxide
CID 117131081
3-(1,1-dioxothian-3-yl)imidazo[1,5-a]pyridine-5-carboxylic acid
CID 117142556
3-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
CID 117142451
2-(1,1-dioxothian-4-yl)imidazo[1,2-a]pyridine-5-carboxylic acid
CID 117131313
2-[(1-methylpiperidin-3-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
CID 117132360
2-(1,1-dioxothiolan-3-yl)-[1,2,4]triazolo[1,5-a]pyridin-7-amine
CID 117133515
2-cyclobutyl-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 83866249
2-cyclopentyl-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 83866250

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (CID 117131700) is 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is O=C(O)c1cccc2nc(C3CCCS(=O)(=O)C3)nn12.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is NIJJHHVMPLLBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4S/c16-12(17)9-4-1-5-10-13-11(14-15(9)10)8-3-2-6-20(18,19)7-8/h1,4-5,8H,2-3,6-7H2,(H,16,17).
What are the key properties of 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117131700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).