General Information of the Compound
Compound ID
CP0684753
Compound Name
5-Hydroxy-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-2H-1,2,3-triazole-4-carboxamide
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Structure
Formula
C12H8F6N4O2
Molecular Weight
354.21
Canonical SMILES
Cn1nc(O)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
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InChI
InChI=1S/C12H8F6N4O2/c1-22-20-8(10(24)21-22)9(23)19-7-3-5(11(13,14)15)2-6(4-7)12(16,17)18/h2-4H,1H3,(H,19,23)(H,21,24)
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InChIKey
HDPPNVMTCSUPRG-UHFFFAOYSA-N
Physicochemical Property
logP
2.8106
Rotatable Bonds
2
Heavy Atom Count
24
Polar Areas
80.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
24

"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: 145992122
ChEMBL ID
CHEMBL4283501
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: PT00877, Inhibitor of nuclear factor kappa-B kinase subunit beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 > 100000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 > 100000 nM