General Information of the Compound
Compound ID
CP0441699
Compound Name
1-(3,4-dichlorophenyl)-N-ethyl-N-(2-morpholin-4-ylethyl)triazol-4-amine
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Structure
Formula
C16H21Cl2N5O
Molecular Weight
370.284
Canonical SMILES
CCN(CCN1CCOCC1)c1cn(nn1)-c1ccc(Cl)c(Cl)c1
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InChI
InChI=1S/C16H21Cl2N5O/c1-2-22(6-5-21-7-9-24-10-8-21)16-12-23(20-19-16)13-3-4-14(17)15(18)11-13/h3-4,11-12H,2,5-10H2,1H3
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InChIKey
NAZNYMOZTIULTD-UHFFFAOYSA-N
Physicochemical Property
logP
2.7326
Rotatable Bonds
6
Heavy Atom Count
24
Polar Areas
46.42
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
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: 76684477
ChEMBL ID
CHEMBL3417079
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: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 216 nM
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