3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C11H6BrN3O2S — CID 55239175

IUPAC3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(-c3sccc3Br)n2c1
InChIInChI=1S/C11H6BrN3O2S/c12-7-3-4-18-9(7)10-14-13-8-2-1-6(11(16)17)5-15(8)10/h1-5H,(H,16,17)
InChIKeyDKGPKEOOGNIJFB-UHFFFAOYSA-N
MW324.16 g/mol
LogP2.92
Rot. Bonds2

About 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 55239175) has the molecular formula C11H6BrN3O2S and a molecular weight of 324.16 g/mol. Its IUPAC name is 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID55239175
Molecular FormulaC11H6BrN3O2S
Molecular Weight324.16 g/mol
Exact Mass322.94
IUPAC Name3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(-c3sccc3Br)n2c1
InChIInChI=1S/C11H6BrN3O2S/c12-7-3-4-18-9(7)10-14-13-8-2-1-6(11(16)17)5-15(8)10/h1-5H,(H,16,17)
InChIKeyDKGPKEOOGNIJFB-UHFFFAOYSA-N
XLogP2.92
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 55239175) is 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1ccc2nnc(-c3sccc3Br)n2c1.
What is the InChIKey of 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is DKGPKEOOGNIJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3O2S/c12-7-3-4-18-9(7)10-14-13-8-2-1-6(11(16)17)5-15(8)10/h1-5H,(H,16,17).
What are the key properties of 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 324.16 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 55239175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).