2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone

C21H22BrN5O — CID 71791957

IUPAC2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Br)N1CCN(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C21H22BrN5O/c22-19-9-5-4-6-17(19)14-21(28)26-12-10-25(11-13-26)15-20-24-23-16-27(20)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyMWZQMMZGNCEVRK-UHFFFAOYSA-N
MW440.35 g/mol
LogP2.92
Rot. Bonds5

About 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone

2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 71791957) has the molecular formula C21H22BrN5O and a molecular weight of 440.35 g/mol. Its IUPAC name is 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
PubChem CID71791957
Molecular FormulaC21H22BrN5O
Molecular Weight440.35 g/mol
Exact Mass439.10
IUPAC Name2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccccc1Br)N1CCN(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C21H22BrN5O/c22-19-9-5-4-6-17(19)14-21(28)26-12-10-25(11-13-26)15-20-24-23-16-27(20)18-7-2-1-3-8-18/h1-9,16H,10-15H2
InChIKeyMWZQMMZGNCEVRK-UHFFFAOYSA-N
XLogP2.92
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone (CID 71791957) is 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone is O=C(Cc1ccccc1Br)N1CCN(Cc2nncn2-c2ccccc2)CC1.
What is the InChIKey of 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is MWZQMMZGNCEVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O/c22-19-9-5-4-6-17(19)14-21(28)26-12-10-25(11-13-26)15-20-24-23-16-27(20)18-7-2-1-3-8-18/h1-9,16H,10-15H2.
What are the key properties of 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone?
2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 440.35 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 71791957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).