2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

C13H15N3O4S — CID 117136895

IUPAC2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2nc(CC3CCCCS3(=O)=O)nc12
InChIInChI=1S/C13H15N3O4S/c17-13(18)10-5-3-6-16-12(10)14-11(15-16)8-9-4-1-2-7-21(9,19)20/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)
InChIKeySMCJYSGINMRCKY-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.94
Rot. Bonds3

About 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid

2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid (PubChem CID 117136895) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
PubChem CID117136895
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
SMILESO=C(O)c1cccn2nc(CC3CCCCS3(=O)=O)nc12
InChIInChI=1S/C13H15N3O4S/c17-13(18)10-5-3-6-16-12(10)14-11(15-16)8-9-4-1-2-7-21(9,19)20/h3,5-6,9H,1-2,4,7-8H2,(H,17,18)
InChIKeySMCJYSGINMRCKY-UHFFFAOYSA-N
XLogP0.94
TPSA101.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid with MolForge

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Related Compounds

2-(1-methylpyrrolidin-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117136518
methyl 2-[(1-methylpiperidin-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
CID 117136907
2-(thian-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117135997
2-[(5-methoxy-[1,2,4]triazolo[1,5-a]pyridin-2-yl)methyl]thiane 1,1-dioxide
CID 117132118
2-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82566740
2-phenyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565550
2-tert-butyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565546
2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 117154191
1-[(1,1-dioxothiolan-2-yl)methyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115543950
3-[(1,1-dioxothian-2-yl)methyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 117145133
2-[(2-methylphenoxy)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 117258087
2-[(1,1-dioxothiolan-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 117129768

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid (CID 117136895) is 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid is O=C(O)c1cccn2nc(CC3CCCCS3(=O)=O)nc12.
What is the InChIKey of 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
The InChIKey is SMCJYSGINMRCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-13(18)10-5-3-6-16-12(10)14-11(15-16)8-9-4-1-2-7-21(9,19)20/h3,5-6,9H,1-2,4,7-8H2,(H,17,18).
What are the key properties of 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid?
2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 117136895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).