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

C11H15N3O4S — CID 117149229

IUPAC3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nnc(C3CCS(=O)(=O)C3)n21
InChIInChI=1S/C11H15N3O4S/c15-11(16)8-2-1-3-9-12-13-10(14(8)9)7-4-5-19(17,18)6-7/h7-8H,1-6H2,(H,15,16)
InChIKeyKFYRVNFOAJWDGS-UHFFFAOYSA-N
MW285.33 g/mol
LogP0.14
Rot. Bonds2

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

3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (PubChem CID 117149229) has the molecular formula C11H15N3O4S and a molecular weight of 285.33 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
PubChem CID117149229
Molecular FormulaC11H15N3O4S
Molecular Weight285.33 g/mol
Exact Mass285.08
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESO=C(O)C1CCCc2nnc(C3CCS(=O)(=O)C3)n21
InChIInChI=1S/C11H15N3O4S/c15-11(16)8-2-1-3-9-12-13-10(14(8)9)7-4-5-19(17,18)6-7/h7-8H,1-6H2,(H,15,16)
InChIKeyKFYRVNFOAJWDGS-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (CID 117149229) is 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is O=C(O)C1CCCc2nnc(C3CCS(=O)(=O)C3)n21.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The InChIKey is KFYRVNFOAJWDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c15-11(16)8-2-1-3-9-12-13-10(14(8)9)7-4-5-19(17,18)6-7/h7-8H,1-6H2,(H,15,16).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
3-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid has a molecular weight of 285.33 g/mol, XLogP of 0.14, 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)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 117149229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).