General Information of the Compound
Compound ID
CP0381938
Compound Name
1-(3,4-difluorophenyl)-N-(2-morpholin-4-ylethyl)triazol-4-amine
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Structure
Formula
C14H17F2N5O
Molecular Weight
309.32
Canonical SMILES
Fc1ccc(cc1F)-n1cc(NCCN2CCOCC2)nn1
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InChI
InChI=1S/C14H17F2N5O/c15-12-2-1-11(9-13(12)16)21-10-14(18-19-21)17-3-4-20-5-7-22-8-6-20/h1-2,9-10,17H,3-8H2
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InChIKey
AGZXMGVIXMWNCO-UHFFFAOYSA-N
Physicochemical Property
logP
1.2896
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
55.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
22

"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: 76684204
ChEMBL ID
CHEMBL3417051
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 > 1000 nM
   TI
   LI
   LO
   TS