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- ChemComp-W8C: 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol -

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Basic information

EntryDatabase: PDB chemical components / ID: W8C
NameName: 5-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

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Chemical information

Composition
Formula: C12H13N3OS / Number of atoms: 30 / Formula weight: 247.316 / Formal charge: 0
Others

7fyk

Type: non-polymer / PDB classification: HETAIN / Three letter code: W8C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FYK
History
Create componentMay 9, 2023
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C=CCn1c(S)nnc1OCc1ccccc1
CACTVS 3.385Sc1nnc(OCc2ccccc2)n1CC=C
OpenEye OEToolkits 2.0.7C=CCn1c(nnc1S)OCc2ccccc2

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SMILES CANONICAL

CACTVS 3.385Sc1nnc(OCc2ccccc2)n1CC=C
OpenEye OEToolkits 2.0.7C=CCn1c(nnc1S)OCc2ccccc2

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InChI

InChI 1.06InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)16-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,14,17)

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InChIKey

InChI 1.06HQHVIDWGWBKEJO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-(benzyloxy)-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
OpenEye OEToolkits 2.0.75-phenylmethoxy-4-prop-2-enyl-1,2,4-triazole-3-thiol

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PDB entries

Showing all 1 items

PDB-7fyk:
Crystal Structure of human FABP4 in complex with 5-phenylmethoxy-4-prop-2-enyl-1,2,4-triazole-3-thiol, i.e. SMILES N1(C(=NN=C1S)OCc1ccccc1)CC=C with IC50=1.3 microM

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