General Information of the Compound
Compound ID
CP0500836
Compound Name
3-cyclopentylsulfanyl-5-(furan-2-yl)-4-phenyl-1,2,4-triazole
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Structure
Formula
C17H17N3OS
Molecular Weight
311.41
Canonical SMILES
C1CCC(C1)Sc1nnc(-c2ccco2)n1-c1ccccc1
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InChI
InChI=1S/C17H17N3OS/c1-2-7-13(8-3-1)20-16(15-11-6-12-21-15)18-19-17(20)22-14-9-4-5-10-14/h1-3,6-8,11-12,14H,4-5,9-10H2
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InChIKey
SSSZFUBRQPDMTD-UHFFFAOYSA-N
Physicochemical Property
logP
4.562
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
43.85
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
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: 71521540
SID: 163514362
ChEMBL ID
CHEMBL2315807
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 = 8720 nM
   TI
   LI
   LO
   TS