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SummaryGeometryRelated PDB entries

7Y1

Summary
Name:3-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
Formula:C20 H22 N6 O
Formal charge:0
Formula weight:362.428 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[5-(4-ethylphenyl)-1-methyl-1H-pyrazol-4-yl]-5-propoxy[1,2,4]triazolo[4,3-a]pyrazine
OpenEye OEToolkits2.0.63-[5-(4-ethylphenyl)-1-methyl-pyrazol-4-yl]-5-propoxy-[1,2,4]triazolo[4,3-a]pyrazine

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n12c(nnc1cncc2OCCC)c3cnn(C)c3c4ccc(cc4)CC
InChIInChI1.03InChI=1S/C20H22N6O/c1-4-10-27-18-13-21-12-17-23-24-20(26(17)18)16-11-22-25(3)19(16)15-8-6-14(5-2)7-9-15/h6-9,11-13H,4-5,10H2,1-3H3
InChIKeyInChI1.03YAJLDHWTJDUIRD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4
SMILESCACTVS3.385CCCOc1cncc2nnc(n12)c3cnn(C)c3c4ccc(CC)cc4
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)CC)C
SMILESOpenEye OEToolkits2.0.6CCCOc1cncc2n1c(nn2)c3cnn(c3c4ccc(cc4)CC)C

220113

PDB entries from 2024-05-22

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