3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C12H8BrN3O2S — CID 79997539

IUPAC3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1cc(-c2nnc3ccc(C(=O)O)cn23)sc1Br
InChIInChI=1S/C12H8BrN3O2S/c1-6-4-8(19-10(6)13)11-15-14-9-3-2-7(12(17)18)5-16(9)11/h2-5H,1H3,(H,17,18)
InChIKeyQAPUHEJOFOWBMJ-UHFFFAOYSA-N
MW338.19 g/mol
LogP3.23
Rot. Bonds2

About 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 79997539) has the molecular formula C12H8BrN3O2S and a molecular weight of 338.19 g/mol. Its IUPAC name is 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID79997539
Molecular FormulaC12H8BrN3O2S
Molecular Weight338.19 g/mol
Exact Mass336.95
IUPAC Name3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESCc1cc(-c2nnc3ccc(C(=O)O)cn23)sc1Br
InChIInChI=1S/C12H8BrN3O2S/c1-6-4-8(19-10(6)13)11-15-14-9-3-2-7(12(17)18)5-16(9)11/h2-5H,1H3,(H,17,18)
InChIKeyQAPUHEJOFOWBMJ-UHFFFAOYSA-N
XLogP3.23
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 79997539) is 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is Cc1cc(-c2nnc3ccc(C(=O)O)cn23)sc1Br.
What is the InChIKey of 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is QAPUHEJOFOWBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S/c1-6-4-8(19-10(6)13)11-15-14-9-3-2-7(12(17)18)5-16(9)11/h2-5H,1H3,(H,17,18).
What are the key properties of 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 338.19 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 79997539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).