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

C22H23Br3N4O — CID 21178838

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

2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide (PubChem CID 21178838) has the molecular formula C22H23Br3N4O and a molecular weight of 599.17 g/mol. Its IUPAC name is 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide.

Molecular Properties

• Compound Name: 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
• PubChem CID: 21178838
• Molecular Formula: C22H23Br3N4O
• Molecular Weight: 599.17 g/mol
• Exact Mass: 595.94
• IUPAC Name: 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide
• SMILES: O=C(Cn1nc(CNc2ccc(Br)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1.[Br-]
• InChI: InChI=1S/C22H23Br2N4O.BrH/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19;/h5-12,25H,1-4,13-15H2;1H/q+1;/p-1
• InChIKey: JJKPHZUTKKAEAN-UHFFFAOYSA-M
• XLogP: 1.92
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.17
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
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 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide?

The IUPAC name of 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide (CID 21178838) is 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide.

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

The canonical SMILES for 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide is O=C(Cn1nc(CNc2ccc(Br)cc2)[n+]2c1CCCCC2)c1ccc(Br)cc1.[Br-].

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

The InChIKey is JJKPHZUTKKAEAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23Br2N4O.BrH/c23-17-7-5-16(6-8-17)20(29)15-28-22-4-2-1-3-13-27(22)21(26-28)14-25-19-11-9-18(24)10-12-19;/h5-12,25H,1-4,13-15H2;1H/q+1;/p-1.

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

2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide has a molecular weight of 599.17 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-bromophenyl)ethanone bromide is sourced from PubChem (CID 21178838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).