General Information of the Compound
Compound ID
CP0446718
Compound Name
1-[3-(4-bromophenyl)-5-phenyl-1,2,4-triazol-1-yl]ethanone
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Structure
Formula
C16H12BrN3O
Molecular Weight
342.196
Canonical SMILES
CC(=O)n1nc(nc1-c1ccccc1)-c1ccc(Br)cc1
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InChI
InChI=1S/C16H12BrN3O/c1-11(21)20-16(13-5-3-2-4-6-13)18-15(19-20)12-7-9-14(17)10-8-12/h2-10H,1H3
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InChIKey
XPZZEBKIULFCJD-UHFFFAOYSA-N
Physicochemical Property
logP
4.0347
Rotatable Bonds
2
Heavy Atom Count
21
Polar Areas
47.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
21

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 155568648
ChEMBL ID
CHEMBL4591840
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01555, Oxysterols receptor LXR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 113 nM
   TI
   LI
   LO
   TS
Protein ID: PT01887, Oxysterols receptor LXR-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 231 nM
   TI
   LI
   LO
   TS