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

C41H38BBr3N6O4 — CID 159479028

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

(3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone (PubChem CID 159479028) has the molecular formula C41H38BBr3N6O4 and a molecular weight of 929.32 g/mol. Its IUPAC name is (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone
• PubChem CID: 159479028
• Molecular Formula: C41H38BBr3N6O4
• Molecular Weight: 929.32 g/mol
• Exact Mass: 926.06
• IUPAC Name: (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone
• SMILES: BrCc1cccc(Br)c1.Brc1cccc(Cn2cncn2)c1.CC(=O)c1cccc(-c2cccc(Cn3cncn3)c2)c1.CC(=O)c1cccc(B(O)O)c1
• InChI: InChI=1S/C17H15N3O.C9H8BrN3.C8H9BO3.C7H6Br2/c1-13(21)15-5-3-7-17(9-15)16-6-2-4-14(8-16)10-20-12-18-11-19-20;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13;1-6(10)7-3-2-4-8(5-7)9(11)12;8-5-6-2-1-3-7(9)4-6/h2-9,11-12H,10H2,1H3;1-4,6-7H,5H2;2-5,11-12H,1H3;1-4H,5H2
• InChIKey: LWTLIXRUROFSQI-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 136.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.32
LogP ≤ 5	8.20
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 (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone?

The IUPAC name of (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone (CID 159479028) is (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone.

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

The canonical SMILES for (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone is BrCc1cccc(Br)c1.Brc1cccc(Cn2cncn2)c1.CC(=O)c1cccc(-c2cccc(Cn3cncn3)c2)c1.CC(=O)c1cccc(B(O)O)c1.

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

The InChIKey is LWTLIXRUROFSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O.C9H8BrN3.C8H9BO3.C7H6Br2/c1-13(21)15-5-3-7-17(9-15)16-6-2-4-14(8-16)10-20-12-18-11-19-20;10-9-3-1-2-8(4-9)5-13-7-11-6-12-13;1-6(10)7-3-2-4-8(5-7)9(11)12;8-5-6-2-1-3-7(9)4-6/h2-9,11-12H,10H2,1H3;1-4,6-7H,5H2;2-5,11-12H,1H3;1-4H,5H2.

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

(3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone has a molecular weight of 929.32 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3-acetylphenyl)boronic acid;1-bromo-3-(bromomethyl)benzene;1-[(3-bromophenyl)methyl]-1,2,4-triazole;1-[3-[3-(1,2,4-triazol-1-ylmethyl)phenyl]phenyl]ethanone is sourced from PubChem (CID 159479028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).