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- ChemComp-WF8: 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone -

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Basic information

EntryDatabase: PDB chemical components / ID: WF8
NameName: 5-isopropylamino-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone

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Chemical information

Composition
Formula: C15H16N6O / Number of atoms: 38 / Formula weight: 296.327 / Formal charge: 0
Others

4btx

Type: non-polymer / PDB classification: HETAIN / Three letter code: WF8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BTX
History
Create componentJun 19, 2013
Other modificationJun 26, 2013
Initial releaseDec 18, 2013
Modify descriptorSep 5, 2014
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 12.01O=C2N(N=C(c1ncnn1)C(NC(C)C)=C2)c3ccccc3
CACTVS 3.385CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385CC(C)NC1=CC(=O)N(N=C1c2n[nH]cn2)c3ccccc3
OpenEye OEToolkits 1.9.2CC(C)NC1=CC(=O)N(N=C1c2nc[nH]n2)c3ccccc3

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InChI

InChI 1.03InChI=1S/C15H16N6O/c1-10(2)18-12-8-13(22)21(11-6-4-3-5-7-11)20-14(12)15-16-9-17-19-15/h3-10,18H,1-2H3,(H,16,17,19)

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InChIKey

InChI 1.03VZIFGHQBDGDZHH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one
OpenEye OEToolkits 1.9.22-phenyl-5-(propan-2-ylamino)-6-(1H-1,2,4-triazol-3-yl)pyridazin-3-one

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PDB entries

Showing all 1 items

PDB-4btx:
Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors

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