4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline

C21H24BrN5 — CID 155517242

IUPAC4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIInChI=1S/C21H24BrN5/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14,23H2
InChIKeyXFFULVCSYALHCN-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.05
Rot. Bonds5

About 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline

4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline (PubChem CID 155517242) has the molecular formula C21H24BrN5 and a molecular weight of 426.36 g/mol. Its IUPAC name is 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline
PubChem CID155517242
Molecular FormulaC21H24BrN5
Molecular Weight426.36 g/mol
Exact Mass425.12
IUPAC Name4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline
SMILESNc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1
InChIInChI=1S/C21H24BrN5/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14,23H2
InChIKeyXFFULVCSYALHCN-UHFFFAOYSA-N
XLogP4.05
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline?
The IUPAC name of 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline (CID 155517242) is 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline?
The canonical SMILES for 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline is Nc1ccc(CN2CCC(n3cc(Cc4ccc(Br)cc4)nn3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline?
The InChIKey is XFFULVCSYALHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5/c22-18-5-1-16(2-6-18)13-20-15-27(25-24-20)21-9-11-26(12-10-21)14-17-3-7-19(23)8-4-17/h1-8,15,21H,9-14,23H2.
What are the key properties of 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline?
4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline has a molecular weight of 426.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 155517242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).