General Information of the Compound
Compound ID
CP0464165
Compound Name
4-(2,3-dimethoxyphenyl)-5-cyano-2H-1,2,3-triazole
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Structure
Formula
C11H10N4O2
Molecular Weight
230.227
Canonical SMILES
COc1cccc(-c2nn[nH]c2C#N)c1OC
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InChI
InChI=1S/C11H10N4O2/c1-16-9-5-3-4-7(11(9)17-2)10-8(6-12)13-15-14-10/h3-5H,1-2H3,(H,13,14,15)
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InChIKey
NSQUWOUGEKUVKL-UHFFFAOYSA-N
Physicochemical Property
logP
1.36058
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
83.82
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
17

"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: 44437845
ChEMBL ID
CHEMBL396897
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