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- ChemComp-KCV: 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KCV
NameName: 5-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol

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Chemical information

Composition
Formula: C12H12ClN3OS / Number of atoms: 30 / Formula weight: 281.761 / Formal charge: 0
Others

7fw2

Type: non-polymer / PDB classification: HETAIN / Three letter code: KCV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FW2
History
Create componentMay 5, 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 12.01Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
CACTVS 3.385Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
OpenEye OEToolkits 2.0.7C=CCn1c(nnc1S)COc2ccc(cc2)Cl

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SMILES CANONICAL

CACTVS 3.385Sc1nnc(COc2ccc(Cl)cc2)n1CC=C
OpenEye OEToolkits 2.0.7C=CCn1c(nnc1S)COc2ccc(cc2)Cl

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InChI

InChI 1.06InChI=1S/C12H12ClN3OS/c1-2-7-16-11(14-15-12(16)18)8-17-10-5-3-9(13)4-6-10/h2-6H,1,7-8H2,(H,15,18)

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InChIKey

InChI 1.06DGUCHXFAQSKIJN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(4-chlorophenoxy)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
OpenEye OEToolkits 2.0.75-[(4-chloranylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol

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PDB entries

Showing all 1 items

PDB-7fw2:
Crystal Structure of human FABP4 in complex with 5-[(4-chlorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thiol, i.e. SMILES N1(C(=NN=C1COc1ccc(Cl)cc1)S)CC=C with IC50=0.833 microM

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