5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C20H24BBrN10O2 — CID 159230094

About 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 159230094) has the molecular formula C20H24BBrN10O2 and a molecular weight of 527.20 g/mol. Its IUPAC name is 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 159230094
• Molecular Formula: C20H24BBrN10O2
• Molecular Weight: 527.20 g/mol
• Exact Mass: 526.14
• IUPAC Name: 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: Cn1nnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1.Cn1nnc(-c2ccc(Br)cn2)n1
• InChI: InChI=1S/C13H18BN5O2.C7H6BrN5/c1-12(2)13(3,4)21-14(20-12)9-6-7-10(15-8-9)11-16-18-19(5)17-11;1-13-11-7(10-12-13)6-3-2-5(8)4-9-6/h6-8H,1-5H3;2-4H,1H3
• InChIKey: KSUDYSCHRLDZBR-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 131.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.20
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 159230094) is 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

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

The canonical SMILES for 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cn1nnc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)n1.Cn1nnc(-c2ccc(Br)cn2)n1.

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

The InChIKey is KSUDYSCHRLDZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BN5O2.C7H6BrN5/c1-12(2)13(3,4)21-14(20-12)9-6-7-10(15-8-9)11-16-18-19(5)17-11;1-13-11-7(10-12-13)6-3-2-5(8)4-9-6/h6-8H,1-5H3;2-4H,1H3.

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

5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 527.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-(2-methyltetrazol-5-yl)pyridine;2-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 159230094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).