2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid

C11H15N3O4S — CID 117153310

IUPAC2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CCCS3(=O)=O)nn2C1
InChIInChI=1S/C11H15N3O4S/c15-11(16)7-3-4-9-12-10(13-14(9)6-7)8-2-1-5-19(8,17)18/h7-8H,1-6H2,(H,15,16)
InChIKeyPVLZWOBQQXEYOD-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.17
Rot. Bonds2

About 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid

2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid (PubChem CID 117153310) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
PubChem CID117153310
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nc(C3CCCS3(=O)=O)nn2C1
InChIInChI=1S/C11H15N3O4S/c15-11(16)7-3-4-9-12-10(13-14(9)6-7)8-2-1-5-19(8,17)18/h7-8H,1-6H2,(H,15,16)
InChIKeyPVLZWOBQQXEYOD-UHFFFAOYSA-N
XLogP0.17
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid (CID 117153310) is 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nc(C3CCCS3(=O)=O)nn2C1.
What is the InChIKey of 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
The InChIKey is PVLZWOBQQXEYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c15-11(16)7-3-4-9-12-10(13-14(9)6-7)8-2-1-5-19(8,17)18/h7-8H,1-6H2,(H,15,16).
What are the key properties of 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid?
2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117153310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).