2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid

C12H17N3O4S — CID 82567910

IUPAC2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nc(CC3CCS(=O)(=O)C3)nn21
InChIInChI=1S/C12H17N3O4S/c16-12(17)9-2-1-3-11-13-10(14-15(9)11)6-8-4-5-20(18,19)7-8/h8-9H,1-7H2,(H,16,17)
InChIKeyQUAGIFCDWASSBX-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.22
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid

2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 82567910) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
PubChem CID82567910
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nc(CC3CCS(=O)(=O)C3)nn21
InChIInChI=1S/C12H17N3O4S/c16-12(17)9-2-1-3-11-13-10(14-15(9)11)6-8-4-5-20(18,19)7-8/h8-9H,1-7H2,(H,16,17)
InChIKeyQUAGIFCDWASSBX-UHFFFAOYSA-N
XLogP0.22
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid (CID 82567910) is 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2nc(CC3CCS(=O)(=O)C3)nn21.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is QUAGIFCDWASSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c16-12(17)9-2-1-3-11-13-10(14-15(9)11)6-8-4-5-20(18,19)7-8/h8-9H,1-7H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid?
2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 82567910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).