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LKH

Summary
Name:4-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid
Formula:C16 H11 Cl N4 O2 S
Formal charge:0
Formula weight:358.802 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.74-[(~{E})-[3-(4-chlorophenyl)-5-sulfanylidene-1~{H}-1,2,4-triazol-4-yl]iminomethyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C16H11ClN4O2S/c17-13-7-5-11(6-8-13)14-19-20-16(24)21(14)18-9-10-1-3-12(4-2-10)15(22)23/h1-9H,(H,20,24)(H,22,23)/b18-9+
InChIKeyInChI1.03CQVXUWVBXDJAGD-GIJQJNRQSA-N
SMILES_CANONICALCACTVS3.385OC(=O)c1ccc(cc1)\C=N\N2C(=S)NN=C2c3ccc(Cl)cc3
SMILESCACTVS3.385OC(=O)c1ccc(cc1)C=NN2C(=S)NN=C2c3ccc(Cl)cc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc(ccc1/C=N/N2C(=NNC2=S)c3ccc(cc3)Cl)C(=O)O
SMILESOpenEye OEToolkits2.0.7c1cc(ccc1C=NN2C(=NNC2=S)c3ccc(cc3)Cl)C(=O)O

222415

数据于2024-07-10公开中

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