1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole

C49H42BBr3N6O4 — CID 159279941

About 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole

1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole (PubChem CID 159279941) has the molecular formula C49H42BBr3N6O4 and a molecular weight of 1029.44 g/mol. Its IUPAC name is 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole
• PubChem CID: 159279941
• Molecular Formula: C49H42BBr3N6O4
• Molecular Weight: 1029.44 g/mol
• Exact Mass: 1026.09
• IUPAC Name: 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole
• SMILES: BrCc1cccc(Br)c1.Brc1cccc(Cn2cncn2)c1.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cccc(Cn3cncn3)c2)cc1
• InChI: InChI=1S/C21H17N3O.C12H11BO3.C9H8BrN3.C7H6Br2/c1-2-9-19(10-3-1)25-21-12-5-4-11-20(21)18-8-6-7-17(13-18)14-24-16-22-15-23-24;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13;8-5-6-2-1-3-7(9)4-6/h1-13,15-16H,14H2;1-9,14-15H;1-4,6-7H,5H2;1-4H,5H2
• InChIKey: KYTZIVAGCKRIND-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.44
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole?

The IUPAC name of 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole (CID 159279941) is 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole.

What is the SMILES notation for 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole?

The canonical SMILES for 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole is BrCc1cccc(Br)c1.Brc1cccc(Cn2cncn2)c1.OB(O)c1ccccc1Oc1ccccc1.c1ccc(Oc2ccccc2-c2cccc(Cn3cncn3)c2)cc1.

What is the InChIKey of 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole?

The InChIKey is KYTZIVAGCKRIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O.C12H11BO3.C9H8BrN3.C7H6Br2/c1-2-9-19(10-3-1)25-21-12-5-4-11-20(21)18-8-6-7-17(13-18)14-24-16-22-15-23-24;14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13;8-5-6-2-1-3-7(9)4-6/h1-13,15-16H,14H2;1-9,14-15H;1-4,6-7H,5H2;1-4H,5H2.

What are the key properties of 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole?

1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole has a molecular weight of 1029.44 g/mol, XLogP of 11.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;(2-phenoxyphenyl)boronic acid;1-[[3-(2-phenoxyphenyl)phenyl]methyl]-1,2,4-triazole is sourced from PubChem (CID 159279941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).