1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide

C22H21Br2Cl2N3O2 — CID 44788723

About 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide

1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide (PubChem CID 44788723) has the molecular formula C22H21Br2Cl2N3O2 and a molecular weight of 590.14 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide
• PubChem CID: 44788723
• Molecular Formula: C22H21Br2Cl2N3O2
• Molecular Weight: 590.14 g/mol
• Exact Mass: 586.94
• IUPAC Name: 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide
• SMILES: O=C(Cn1nc(COc2ccc(Cl)cc2Cl)[n+]2c1CCCCC2)c1ccc(Br)cc1.[Br-]
• InChI: InChI=1S/C22H21BrCl2N3O2.BrH/c23-16-7-5-15(6-8-16)19(29)13-28-22-4-2-1-3-11-27(22)21(26-28)14-30-20-10-9-17(24)12-18(20)25;/h5-10,12H,1-4,11,13-14H2;1H/q+1;/p-1
• InChIKey: TVLKUBYHBOPUPN-UHFFFAOYSA-M
• XLogP: 2.43
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.14
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide?

The IUPAC name of 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide (CID 44788723) is 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide.

What is the SMILES notation for 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide?

The canonical SMILES for 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide is O=C(Cn1nc(COc2ccc(Cl)cc2Cl)[n+]2c1CCCCC2)c1ccc(Br)cc1.[Br-].

What is the InChIKey of 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide?

The InChIKey is TVLKUBYHBOPUPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21BrCl2N3O2.BrH/c23-16-7-5-15(6-8-16)19(29)13-28-22-4-2-1-3-11-27(22)21(26-28)14-30-20-10-9-17(24)12-18(20)25;/h5-10,12H,1-4,11,13-14H2;1H/q+1;/p-1.

What are the key properties of 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide?

1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide has a molecular weight of 590.14 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-2-[3-[(2,4-dichlorophenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone bromide is sourced from PubChem (CID 44788723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).