General Information of the Compound
Compound ID
CP0464164
Compound Name
4-(3,4,5-trimethoxyphenyl)-5-cyano-2H-1,2,3-triazole
    Show/Hide
Structure
Formula
C12H12N4O3
Molecular Weight
260.253
Canonical SMILES
COc1cc(cc(OC)c1OC)-c1nn[nH]c1C#N
    Show/Hide
InChI
InChI=1S/C12H12N4O3/c1-17-9-4-7(5-10(18-2)12(9)19-3)11-8(6-13)14-16-15-11/h4-5H,1-3H3,(H,14,15,16)
    Show/Hide
InChIKey
YSERCXMDLKSYIW-UHFFFAOYSA-N
Physicochemical Property
logP
1.36918
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
93.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
19

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 44437847
ChEMBL ID
CHEMBL393013
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: PT01233, Receptor tyrosine-protein kinase erbB-2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
IC50 > 50000 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000284 MDA-MB-453 Homo sapiens (Human)  1
1
IC50 = 329100 nM
   TI
   LI
   LO
   TS