4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid

C13H11N3O3S2 — CID 79132686

IUPAC4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCn2nc3ccccn3c2=O)cs1
InChIInChI=1S/C13H11N3O3S2/c17-12(18)10-7-9(8-21-10)20-6-5-16-13(19)15-4-2-1-3-11(15)14-16/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyWRRAQWVOWKZZSK-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.05
Rot. Bonds5

About 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid

4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79132686) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79132686
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1cc(SCCn2nc3ccccn3c2=O)cs1
InChIInChI=1S/C13H11N3O3S2/c17-12(18)10-7-9(8-21-10)20-6-5-16-13(19)15-4-2-1-3-11(15)14-16/h1-4,7-8H,5-6H2,(H,17,18)
InChIKeyWRRAQWVOWKZZSK-UHFFFAOYSA-N
XLogP2.05
TPSA76.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid (CID 79132686) is 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid is O=C(O)c1cc(SCCn2nc3ccccn3c2=O)cs1.
What is the InChIKey of 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is WRRAQWVOWKZZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c17-12(18)10-7-9(8-21-10)20-6-5-16-13(19)15-4-2-1-3-11(15)14-16/h1-4,7-8H,5-6H2,(H,17,18).
What are the key properties of 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid?
4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79132686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).