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

C13H6Cl2FN3O2 — CID 105393296

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

8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 105393296) has the molecular formula C13H6Cl2FN3O2 and a molecular weight of 326.11 g/mol. Its IUPAC name is 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• PubChem CID: 105393296
• Molecular Formula: C13H6Cl2FN3O2
• Molecular Weight: 326.11 g/mol
• Exact Mass: 324.98
• IUPAC Name: 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cc(Cl)c2nnc(-c3cccc(Cl)c3F)n2c1
• InChI: InChI=1S/C13H6Cl2FN3O2/c14-8-3-1-2-7(10(8)16)11-17-18-12-9(15)4-6(13(20)21)5-19(11)12/h1-5H,(H,20,21)
• InChIKey: KKQBANIPXUCSJF-UHFFFAOYSA-N
• XLogP: 3.54
• 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	326.11
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 105393296) is 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

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

The canonical SMILES for 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1cc(Cl)c2nnc(-c3cccc(Cl)c3F)n2c1.

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

The InChIKey is KKQBANIPXUCSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FN3O2/c14-8-3-1-2-7(10(8)16)11-17-18-12-9(15)4-6(13(20)21)5-19(11)12/h1-5H,(H,20,21).

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

8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 326.11 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-3-(3-chloro-2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 105393296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).