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

C21H23BrN4 — CID 155522428

IUPAC4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine
SMILESBrc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C21H23BrN4/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15H2
InChIKeyNFEMGHKRSJJLCX-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.47
Rot. Bonds5

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

4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine (PubChem CID 155522428) has the molecular formula C21H23BrN4 and a molecular weight of 411.35 g/mol. Its IUPAC name is 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine
PubChem CID155522428
Molecular FormulaC21H23BrN4
Molecular Weight411.35 g/mol
Exact Mass410.11
IUPAC Name4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine
SMILESBrc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1
InChIInChI=1S/C21H23BrN4/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15H2
InChIKeyNFEMGHKRSJJLCX-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 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine?
The IUPAC name of 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine (CID 155522428) is 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine.
What is the SMILES notation for 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine?
The canonical SMILES for 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine is Brc1ccc(CN2CCC(n3cc(Cc4ccccc4)nn3)CC2)cc1.
What is the InChIKey of 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine?
The InChIKey is NFEMGHKRSJJLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4/c22-19-8-6-18(7-9-19)15-25-12-10-21(11-13-25)26-16-20(23-24-26)14-17-4-2-1-3-5-17/h1-9,16,21H,10-15H2.
What are the key properties of 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine?
4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]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 4-(4-benzyltriazol-1-yl)-1-[(4-bromophenyl)methyl]piperidine is sourced from PubChem (CID 155522428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).