General Information of the Compound
Compound ID
CP0418554
Compound Name
3-methylsulfanyl-5-(phenoxymethyl)-4-phenyl-1,2,4-triazole
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Structure
Formula
C16H15N3OS
Molecular Weight
297.383
Canonical SMILES
CSc1nnc(COc2ccccc2)n1-c1ccccc1
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InChI
InChI=1S/C16H15N3OS/c1-21-16-18-17-15(12-20-14-10-6-3-7-11-14)19(16)13-8-4-2-5-9-13/h2-11H,12H2,1H3
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InChIKey
SGEGUKYBYZISPG-UHFFFAOYSA-N
Physicochemical Property
logP
3.5682
Rotatable Bonds
5
Heavy Atom Count
21
Polar Areas
39.94
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
21

"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: 71520818
SID: 163513393
ChEMBL ID
CHEMBL2315813
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: PT02021, Transitional endoplasmic reticulum ATPase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS