1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone

C25H19BrN3O2+ — CID 71726928

IUPAC1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone
SMILESO=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H19BrN3O2/c26-20-12-10-18(11-13-20)23(30)15-28-16-27-29(17-28)14-22-21-8-4-5-9-24(21)31-25(22)19-6-2-1-3-7-19/h1-13,16-17H,14-15H2/q+1
InChIKeyKXKAVPURSJFYSO-UHFFFAOYSA-N
MW473.35 g/mol
LogP5.28
Rot. Bonds6

About 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone

1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone (PubChem CID 71726928) has the molecular formula C25H19BrN3O2+ and a molecular weight of 473.35 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone
PubChem CID71726928
Molecular FormulaC25H19BrN3O2+
Molecular Weight473.35 g/mol
Exact Mass472.07
IUPAC Name1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone
SMILESO=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(Br)cc1
InChIInChI=1S/C25H19BrN3O2/c26-20-12-10-18(11-13-20)23(30)15-28-16-27-29(17-28)14-22-21-8-4-5-9-24(21)31-25(22)19-6-2-1-3-7-19/h1-13,16-17H,14-15H2/q+1
InChIKeyKXKAVPURSJFYSO-UHFFFAOYSA-N
XLogP5.28
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.35
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone (CID 71726928) is 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone is O=C(C[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone?
The InChIKey is KXKAVPURSJFYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN3O2/c26-20-12-10-18(11-13-20)23(30)15-28-16-27-29(17-28)14-22-21-8-4-5-9-24(21)31-25(22)19-6-2-1-3-7-19/h1-13,16-17H,14-15H2/q+1.
What are the key properties of 1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone?
1-(4-bromophenyl)-2-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone has a molecular weight of 473.35 g/mol, XLogP of 5.28, 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-[1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium-4-yl]ethanone is sourced from PubChem (CID 71726928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).