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

C24H20BrN3O — CID 71727047

IUPAC4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
SMILES[Br-].c1ccc(C[n+]2cnn(Cc3c(-c4ccccc4)oc4ccccc34)c2)cc1
InChIInChI=1S/C24H20N3O.BrH/c1-3-9-19(10-4-1)15-26-17-25-27(18-26)16-22-21-13-7-8-14-23(21)28-24(22)20-11-5-2-6-12-20;/h1-14,17-18H,15-16H2;1H/q+1;/p-1
InChIKeyDUNZHLPGOKRFOU-UHFFFAOYSA-M
MW446.35 g/mol
LogP1.68
Rot. Bonds5

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

4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide (PubChem CID 71727047) has the molecular formula C24H20BrN3O and a molecular weight of 446.35 g/mol. Its IUPAC name is 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide.

Molecular Properties

Compound Name4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
PubChem CID71727047
Molecular FormulaC24H20BrN3O
Molecular Weight446.35 g/mol
Exact Mass445.08
IUPAC Name4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
SMILES[Br-].c1ccc(C[n+]2cnn(Cc3c(-c4ccccc4)oc4ccccc34)c2)cc1
InChIInChI=1S/C24H20N3O.BrH/c1-3-9-19(10-4-1)15-26-17-25-27(18-26)16-22-21-13-7-8-14-23(21)28-24(22)20-11-5-2-6-12-20;/h1-14,17-18H,15-16H2;1H/q+1;/p-1
InChIKeyDUNZHLPGOKRFOU-UHFFFAOYSA-M
XLogP1.68
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
The IUPAC name of 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide (CID 71727047) is 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide.
What is the SMILES notation for 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
The canonical SMILES for 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide is [Br-].c1ccc(C[n+]2cnn(Cc3c(-c4ccccc4)oc4ccccc34)c2)cc1.
What is the InChIKey of 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
The InChIKey is DUNZHLPGOKRFOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N3O.BrH/c1-3-9-19(10-4-1)15-26-17-25-27(18-26)16-22-21-13-7-8-14-23(21)28-24(22)20-11-5-2-6-12-20;/h1-14,17-18H,15-16H2;1H/q+1;/p-1.
What are the key properties of 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide has a molecular weight of 446.35 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide is sourced from PubChem (CID 71727047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).