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SummaryGeometryRelated PDB entries

6G7

Summary
Name:5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:C14 H10 F N3 O3
Formal charge:0
Formula weight:287.246 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits2.0.43-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c3(cc(O)c(C=1N(C(=O)NN=1)c2c(F)cccc2)cc3)O
InChIInChI1.03InChI=1S/C14H10FN3O3/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21)
InChIKeyInChI1.03CMOWBCZHKWQARR-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(c(O)c1)C2=NNC(=O)N2c3ccccc3F
SMILESCACTVS3.385Oc1ccc(c(O)c1)C2=NNC(=O)N2c3ccccc3F
SMILES_CANONICALOpenEye OEToolkits2.0.4c1ccc(c(c1)N2C(=NNC2=O)c3ccc(cc3O)O)F
SMILESOpenEye OEToolkits2.0.4c1ccc(c(c1)N2C(=NNC2=O)c3ccc(cc3O)O)F

226707

数据于2024-10-30公开中

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