3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride

C69H69Br2ClN18O6 — CID 158313678

About 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride

3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride (PubChem CID 158313678) has the molecular formula C69H69Br2ClN18O6 and a molecular weight of 1441.69 g/mol. Its IUPAC name is 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride.

Molecular Properties

• Compound Name: 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride
• PubChem CID: 158313678
• Molecular Formula: C69H69Br2ClN18O6
• Molecular Weight: 1441.69 g/mol
• Exact Mass: 1438.37
• IUPAC Name: 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride
• SMILES: Br.BrCc1cccnc1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(O)c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.Cl
• InChI: InChI=1S/2C23H22N6O2.C17H17N5O2.C6H6BrN.BrH.ClH/c2*1-16(2)29-15-25-28-22(29)20-9-4-10-21(26-20)27-23(30)18-7-3-8-19(12-18)31-14-17-6-5-11-24-13-17;1-11(2)22-10-18-21-16(22)14-7-4-8-15(19-14)20-17(24)12-5-3-6-13(23)9-12;7-4-6-2-1-3-8-5-6;;/h2*3-13,15-16H,14H2,1-2H3,(H,26,27,30);3-11,23H,1-2H3,(H,19,20,24);1-3,5H,4H2;2*1H
• InChIKey: FJHHVQHWPJQDHU-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 295.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1441.69
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride?

The IUPAC name of 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride (CID 158313678) is 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride.

What is the SMILES notation for 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride?

The canonical SMILES for 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride is Br.BrCc1cccnc1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(O)c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cccc(OCc3cccnc3)c2)n1.Cl.

What is the InChIKey of 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride?

The InChIKey is FJHHVQHWPJQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H22N6O2.C17H17N5O2.C6H6BrN.BrH.ClH/c2*1-16(2)29-15-25-28-22(29)20-9-4-10-21(26-20)27-23(30)18-7-3-8-19(12-18)31-14-17-6-5-11-24-13-17;1-11(2)22-10-18-21-16(22)14-7-4-8-15(19-14)20-17(24)12-5-3-6-13(23)9-12;7-4-6-2-1-3-8-5-6;;/h2*3-13,15-16H,14H2,1-2H3,(H,26,27,30);3-11,23H,1-2H3,(H,19,20,24);1-3,5H,4H2;2*1H.

What are the key properties of 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride?

3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride has a molecular weight of 1441.69 g/mol, XLogP of 14.15, 19 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)pyridine;3-hydroxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-(pyridin-3-ylmethoxy)benzamide);hydrobromide;hydrochloride is sourced from PubChem (CID 158313678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).