5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

C22H26BBr2IN8O2 — CID 158996601

About 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 158996601) has the molecular formula C22H26BBr2IN8O2 and a molecular weight of 732.03 g/mol. Its IUPAC name is 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

• Compound Name: 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
• PubChem CID: 158996601
• Molecular Formula: C22H26BBr2IN8O2
• Molecular Weight: 732.03 g/mol
• Exact Mass: 729.97
• IUPAC Name: 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
• SMILES: Brc1ccc(I)nc1.Cn1cc(-c2ccc(Br)cn2)nn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)nn1
• InChI: InChI=1S/C9H16BN3O2.C8H7BrN4.C5H3BrIN/c1-8(2)9(3,4)15-10(14-8)7-6-13(5)12-11-7;1-13-5-8(11-12-13)7-3-2-6(9)4-10-7;6-4-1-2-5(7)8-3-4/h6H,1-5H3;2-5H,1H3;1-3H
• InChIKey: JQUVFTZGSFISQI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 105.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?

The IUPAC name of 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 158996601) is 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

What is the SMILES notation for 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?

The canonical SMILES for 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is Brc1ccc(I)nc1.Cn1cc(-c2ccc(Br)cn2)nn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)nn1.

What is the InChIKey of 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?

The InChIKey is JQUVFTZGSFISQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BN3O2.C8H7BrN4.C5H3BrIN/c1-8(2)9(3,4)15-10(14-8)7-6-13(5)12-11-7;1-13-5-8(11-12-13)7-3-2-6(9)4-10-7;6-4-1-2-5(7)8-3-4/h6H,1-5H3;2-5H,1H3;1-3H.

What are the key properties of 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?

5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 732.03 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-iodopyridine;5-bromo-2-(1-methyltriazol-4-yl)pyridine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 158996601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).