General Information of the Compound
Compound ID
CP0438202
Compound Name
3-(5-Mercapto-3-phenyl-[1,2,4]triazol-1-ylmethyl)-phenol
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Structure
Formula
C15H13N3OS
Molecular Weight
283.356
Canonical SMILES
Oc1cccc(Cn2nc([nH]c2=S)-c2ccccc2)c1
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InChI
InChI=1S/C15H13N3OS/c19-13-8-4-5-11(9-13)10-18-15(20)16-14(17-18)12-6-2-1-3-7-12/h1-9,19H,10H2,(H,16,17,20)
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InChIKey
QOXJKCYHEZRWSE-UHFFFAOYSA-N
Physicochemical Property
logP
3.36159
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
53.84
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 44318869
ChEMBL ID
CHEMBL310634
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: PT01013, C-X-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4400 nM
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