methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

C20H13BrClN3O2 — CID 82565527

About methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate

methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (PubChem CID 82565527) has the molecular formula C20H13BrClN3O2 and a molecular weight of 442.70 g/mol. Its IUPAC name is methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
• PubChem CID: 82565527
• Molecular Formula: C20H13BrClN3O2
• Molecular Weight: 442.70 g/mol
• Exact Mass: 440.99
• IUPAC Name: methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate
• SMILES: COC(=O)c1ccc(-c2cccc(Br)c2)n2nc(-c3cccc(Cl)c3)nc12
• InChI: InChI=1S/C20H13BrClN3O2/c1-27-20(26)16-8-9-17(12-4-2-6-14(21)10-12)25-19(16)23-18(24-25)13-5-3-7-15(22)11-13/h2-11H,1H3
• InChIKey: LQKXETOEAXPSBY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.70
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?

The IUPAC name of methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate (CID 82565527) is methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate.

What is the SMILES notation for methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?

The canonical SMILES for methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is COC(=O)c1ccc(-c2cccc(Br)c2)n2nc(-c3cccc(Cl)c3)nc12.

What is the InChIKey of methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?

The InChIKey is LQKXETOEAXPSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClN3O2/c1-27-20(26)16-8-9-17(12-4-2-6-14(21)10-12)25-19(16)23-18(24-25)13-5-3-7-15(22)11-13/h2-11H,1H3.

What are the key properties of methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate?

methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate has a molecular weight of 442.70 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3-bromophenyl)-2-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylate is sourced from PubChem (CID 82565527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).