3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C13H6BrClFN3O2 — CID 105393517

About 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 105393517) has the molecular formula C13H6BrClFN3O2 and a molecular weight of 370.57 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• PubChem CID: 105393517
• Molecular Formula: C13H6BrClFN3O2
• Molecular Weight: 370.57 g/mol
• Exact Mass: 368.93
• IUPAC Name: 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cc(Cl)c2nnc(-c3ccc(F)cc3Br)n2c1
• InChI: InChI=1S/C13H6BrClFN3O2/c14-9-4-7(16)1-2-8(9)11-17-18-12-10(15)3-6(13(20)21)5-19(11)12/h1-5H,(H,20,21)
• InChIKey: LJMHWVUXKBMZQJ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.57
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The IUPAC name of 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 105393517) is 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1cc(Cl)c2nnc(-c3ccc(F)cc3Br)n2c1.

What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

The InChIKey is LJMHWVUXKBMZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClFN3O2/c14-9-4-7(16)1-2-8(9)11-17-18-12-10(15)3-6(13(20)21)5-19(11)12/h1-5H,(H,20,21).

What are the key properties of 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?

3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 370.57 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-4-fluorophenyl)-8-chloro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 105393517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).