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- ChemComp-J5Z: 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: J5Z
NameName: 5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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Chemical information

Composition
Formula: C13H10F3N5 / Number of atoms: 31 / Formula weight: 293.247 / Formal charge: 0
Others

3i6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: J5Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I6R
History
Create componentJul 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 11.02FC(F)(F)c1ccc(cc1)Nc2cc(nc3ncnn23)C
CACTVS 3.352Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.352Cc1cc(Nc2ccc(cc2)C(F)(F)F)n3ncnc3n1
OpenEye OEToolkits 1.7.0Cc1cc(n2c(n1)ncn2)Nc3ccc(cc3)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3

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InChIKey

InChI 1.03LRHHXKBKRNNFRV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 11.025-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
OpenEye OEToolkits 1.6.15-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

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PDB entries

Showing all 1 items

PDB-3i6r:
Plasmodium falciparum dihydroorotate dehydrogenase bound with triazolopyrimidine-based inhibitor DSM74

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