ASN02563583   Click here for help

GtoPdb Ligand ID: 5517

Synonyms: ASN 02563583 | ASN-02563583
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 103.05
Molecular weight 460.16
XLogP 6.22
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1)n1c(nnc1c1ccccc1OC)SC(C(=O)Nc1ccccc1)C
Isomeric SMILES COc1ccc(cc1)n1c(nnc1c1ccccc1OC)SC(C(=O)Nc1ccccc1)C
InChI InChI=1S/C25H24N4O3S/c1-17(24(30)26-18-9-5-4-6-10-18)33-25-28-27-23(21-11-7-8-12-22(21)32-3)29(25)19-13-15-20(31-2)16-14-19/h4-17H,1-3H3,(H,26,30)
InChI Key KGGHSILNBGUJEN-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
Synonyms Click here for help
ASN 02563583 | ASN-02563583
Database Links Click here for help
GtoPdb PubChem SID 178102160
PubChem CID 3167869
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UniChem Connectivity Search for chemical match using the InChIKey KGGHSILNBGUJEN-UHFFFAOYSA-N