5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid

C11H8N4O3S — CID 66274091

IUPAC5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3cnccn3c2=O)s1
InChIInChI=1S/C11H8N4O3S/c16-10(17)8-2-1-7(19-8)6-15-11(18)14-4-3-12-5-9(14)13-15/h1-5H,6H2,(H,16,17)
InChIKeyXKRGHUDNYYHAAG-UHFFFAOYSA-N
MW276.28 g/mol
LogP0.70
Rot. Bonds3

About 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid

5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid (PubChem CID 66274091) has the molecular formula C11H8N4O3S and a molecular weight of 276.28 g/mol. Its IUPAC name is 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
PubChem CID66274091
Molecular FormulaC11H8N4O3S
Molecular Weight276.28 g/mol
Exact Mass276.03
IUPAC Name5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(Cn2nc3cnccn3c2=O)s1
InChIInChI=1S/C11H8N4O3S/c16-10(17)8-2-1-7(19-8)6-15-11(18)14-4-3-12-5-9(14)13-15/h1-5H,6H2,(H,16,17)
InChIKeyXKRGHUDNYYHAAG-UHFFFAOYSA-N
XLogP0.70
TPSA89.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid (CID 66274091) is 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(Cn2nc3cnccn3c2=O)s1.
What is the InChIKey of 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?
The InChIKey is XKRGHUDNYYHAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3S/c16-10(17)8-2-1-7(19-8)6-15-11(18)14-4-3-12-5-9(14)13-15/h1-5H,6H2,(H,16,17).
What are the key properties of 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid?
5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid has a molecular weight of 276.28 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-oxo-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 66274091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).