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M3A

Summary
Name:5-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
Formula:C16 H13 N7 O
Formal charge:0
Formula weight:319.321 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.015-amino-3-[(4-cyanophenyl)amino]-N-phenyl-1H-1,2,4-triazole-1-carboxamide
OpenEye OEToolkits2.0.75-azanyl-3-[(4-cyanophenyl)amino]-~{N}-phenyl-1,2,4-triazole-1-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(C#N)cc1)Nc3nc(N)n(C(=O)Nc2ccccc2)n3
InChIInChI1.03InChI=1S/C16H13N7O/c17-10-11-6-8-13(9-7-11)19-15-21-14(18)23(22-15)16(24)20-12-4-2-1-3-5-12/h1-9H,(H,20,24)(H3,18,19,21,22)
InChIKeyInChI1.03CYMJSSGSRPDYFG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
SMILESCACTVS3.385Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc3ccccc3
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)NC(=O)n2c(nc(n2)Nc3ccc(cc3)C#N)N

217705

數據於2024-03-27公開中

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