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

C21H22BrN3O — CID 71727051

IUPAC4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
SMILESCCCC[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1.[Br-]
InChIInChI=1S/C21H22N3O.BrH/c1-2-3-13-23-15-22-24(16-23)14-19-18-11-7-8-12-20(18)25-21(19)17-9-5-4-6-10-17;/h4-12,15-16H,2-3,13-14H2,1H3;1H/q+1;/p-1
InChIKeyOLVACRNRLOCKHE-UHFFFAOYSA-M
MW412.33 g/mol
LogP1.44
Rot. Bonds6

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

4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide (PubChem CID 71727051) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide.

Molecular Properties

Compound Name4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
PubChem CID71727051
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide
SMILESCCCC[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1.[Br-]
InChIInChI=1S/C21H22N3O.BrH/c1-2-3-13-23-15-22-24(16-23)14-19-18-11-7-8-12-20(18)25-21(19)17-9-5-4-6-10-17;/h4-12,15-16H,2-3,13-14H2,1H3;1H/q+1;/p-1
InChIKeyOLVACRNRLOCKHE-UHFFFAOYSA-M
XLogP1.44
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.44
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-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
The IUPAC name of 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide (CID 71727051) is 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide.
What is the SMILES notation for 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
The canonical SMILES for 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide is CCCC[n+]1cnn(Cc2c(-c3ccccc3)oc3ccccc23)c1.[Br-].
What is the InChIKey of 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
The InChIKey is OLVACRNRLOCKHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N3O.BrH/c1-2-3-13-23-15-22-24(16-23)14-19-18-11-7-8-12-20(18)25-21(19)17-9-5-4-6-10-17;/h4-12,15-16H,2-3,13-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide?
4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide has a molecular weight of 412.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-[(2-phenyl-1-benzofuran-3-yl)methyl]-1,2,4-triazol-4-ium bromide is sourced from PubChem (CID 71727051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).