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

C21H22Br2N4 — CID 155523340

IUPAC1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine
SMILESBrc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1
InChIInChI=1S/C21H22Br2N4/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,9-14H2
InChIKeyWVCYLVSKQYDSEW-UHFFFAOYSA-N
MW490.24 g/mol
LogP5.23
Rot. Bonds5

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

1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine (PubChem CID 155523340) has the molecular formula C21H22Br2N4 and a molecular weight of 490.24 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine
PubChem CID155523340
Molecular FormulaC21H22Br2N4
Molecular Weight490.24 g/mol
Exact Mass488.02
IUPAC Name1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine
SMILESBrc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1
InChIInChI=1S/C21H22Br2N4/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,9-14H2
InChIKeyWVCYLVSKQYDSEW-UHFFFAOYSA-N
XLogP5.23
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
The IUPAC name of 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine (CID 155523340) is 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine is Brc1ccc(Cc2cn(C3CCN(Cc4ccc(Br)cc4)CC3)nn2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
The InChIKey is WVCYLVSKQYDSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N4/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,9-14H2.
What are the key properties of 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine?
1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine has a molecular weight of 490.24 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-4-[4-[(4-bromophenyl)methyl]triazol-1-yl]piperidine is sourced from PubChem (CID 155523340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).