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IQV

Summary
Name:(4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine
Formula:C15 H15 N9
Formal charge:0
Formula weight:321.34 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(4S)-5,8-dimethyl-2-{(E)-2-[1-methyl-3-(1H-pyrazol-4-yl)-1H-1,2,4-triazol-5-yl]ethenyl}[1,2,4]triazolo[1,5-a]pyrazine
OpenEye OEToolkits2.0.75,8-dimethyl-2-[(~{E})-2-[2-methyl-5-(1~{H}-pyrazol-4-yl)-1,2,4-triazol-3-yl]ethenyl]-[1,2,4]triazolo[1,5-a]pyrazine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Cc1ncc(C)n2nc(nc12)/C=C/c1nc(nn1C)c1c[NH]nc1
InChIInChI1.03InChI=1S/C15H15N9/c1-9-6-16-10(2)15-19-12(21-24(9)15)4-5-13-20-14(22-23(13)3)11-7-17-18-8-11/h4-8H,1-3H3,(H,17,18)
InChIKeyInChI1.03GXJIFDOCCFNCBK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1nc(nc1/C=C/c2nn3c(C)cnc(C)c3n2)c4c[nH]nc4
SMILESCACTVS3.385Cn1nc(nc1C=Cc2nn3c(C)cnc(C)c3n2)c4c[nH]nc4
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)/C=C/c3nc(nn3C)c4c[nH]nc4)C
SMILESOpenEye OEToolkits2.0.7Cc1cnc(c2n1nc(n2)C=Cc3nc(nn3C)c4c[nH]nc4)C

221051

PDB entries from 2024-06-12

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