1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine

C21H23BrN4 — CID 155544861

IUPAC1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine
SMILESBrc1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C21H23BrN4/c22-19-8-6-17(7-9-19)14-20-16-26(24-23-20)21-10-12-25(13-11-21)15-18-4-2-1-3-5-18/h1-9,16,21H,10-15H2
InChIKeyPXJRNSSFQSUUFC-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.47
Rot. Bonds5

About 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine

1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine (PubChem CID 155544861) has the molecular formula C21H23BrN4 and a molecular weight of 411.35 g/mol. Its IUPAC name is 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine.

Molecular Properties

Compound Name1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine
PubChem CID155544861
Molecular FormulaC21H23BrN4
Molecular Weight411.35 g/mol
Exact Mass410.11
IUPAC Name1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine
SMILESBrc1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C21H23BrN4/c22-19-8-6-17(7-9-19)14-20-16-26(24-23-20)21-10-12-25(13-11-21)15-18-4-2-1-3-5-18/h1-9,16,21H,10-15H2
InChIKeyPXJRNSSFQSUUFC-UHFFFAOYSA-N
XLogP4.47
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
The IUPAC name of 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine (CID 155544861) is 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine.
What is the SMILES notation for 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
The canonical SMILES for 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine is Brc1ccc(Cc2cn(C3CCN(Cc4ccccc4)CC3)nn2)cc1.
What is the InChIKey of 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
The InChIKey is PXJRNSSFQSUUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4/c22-19-8-6-17(7-9-19)14-20-16-26(24-23-20)21-10-12-25(13-11-21)15-18-4-2-1-3-5-18/h1-9,16,21H,10-15H2.
What are the key properties of 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine has a molecular weight of 411.35 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine is sourced from PubChem (CID 155544861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).