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- ChemComp-VZS: N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: VZS
NameName: N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea

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Chemical information

Composition
Formula: C11H13N5O2 / Number of atoms: 31 / Formula weight: 247.253 / Formal charge: 0
Others

5rq8
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: VZS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5RQ8
History
Create componentSep 24, 2020
Initial releaseNov 11, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / ZINC / 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 12.01N(n1cnnc1)C(=O)Nc2cc(C)ccc2OC
CACTVS 3.385COc1ccc(C)cc1NC(=O)Nn2cnnc2
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(C)cc1NC(=O)Nn2cnnc2
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)NC(=O)Nn2cnnc2)OC

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InChI

InChI 1.03InChI=1S/C11H13N5O2/c1-8-3-4-10(18-2)9(5-8)14-11(17)15-16-6-12-13-7-16/h3-7H,1-2H3,(H2,14,15,17)

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InChIKey

InChI 1.03WMVVWYCMGLIOCC-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(2-methoxy-5-methylphenyl)-N'-4H-1,2,4-triazol-4-ylurea
OpenEye OEToolkits 2.0.71-(2-methoxy-5-methyl-phenyl)-3-(1,2,4-triazol-4-yl)urea

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PDB entries

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