5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide

C21H23BrN7O2+ — CID 163996315

About 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide

5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide (PubChem CID 163996315) has the molecular formula C21H23BrN7O2+ and a molecular weight of 485.37 g/mol. Its IUPAC name is 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide
• PubChem CID: 163996315
• Molecular Formula: C21H23BrN7O2+
• Molecular Weight: 485.37 g/mol
• Exact Mass: 484.11
• IUPAC Name: 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2cc(C(C)(C)C)on2)cc1N1C=C(c2cncc(Br)c2)N[NH2+]1
• InChI: InChI=1S/C21H22BrN7O2/c1-12-17(29-11-16(26-28-29)13-5-15(22)10-23-8-13)6-14(9-24-12)20(30)25-19-7-18(31-27-19)21(2,3)4/h5-11,26,28H,1-4H3,(H,25,27,30)/p+1
• InChIKey: UEZSYFWFCOHOAV-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 112.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.37
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide?

The IUPAC name of 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide (CID 163996315) is 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide?

The canonical SMILES for 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(C(C)(C)C)on2)cc1N1C=C(c2cncc(Br)c2)N[NH2+]1.

What is the InChIKey of 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide?

The InChIKey is UEZSYFWFCOHOAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22BrN7O2/c1-12-17(29-11-16(26-28-29)13-5-15(22)10-23-8-13)6-14(9-24-12)20(30)25-19-7-18(31-27-19)21(2,3)4/h5-11,26,28H,1-4H3,(H,25,27,30)/p+1.

What are the key properties of 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide?

5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide has a molecular weight of 485.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(5-bromo-3-pyridinyl)-1,2-dihydrotriazol-2-ium-3-yl]-N-(5-tert-butyl-1,2-oxazol-3-yl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163996315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).