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Summary Geometry Related PDB entries

24Y

Summary

Name:	3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one
Formula:	C19 H14 Cl N5 O
Formal charge:	0
Formula weight:	363.8 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-chloro-5-[1-(3-methylpyridin-2-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one
OpenEye OEToolkits	1.7.6	3-chloranyl-5-[2-(3-methylpyridin-2-yl)-5-phenyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	ClC4=CC(c2nc(nn2c1ncccc1C)c3ccccc3)=CNC4=O
InChI	InChI	1.03	InChI=1S/C19H14ClN5O/c1-12-6-5-9-21-17(12)25-18(14-10-15(20)19(26)22-11-14)23-16(24-25)13-7-3-2-4-8-13/h2-11H,1H3,(H,22,26)
InChIKey	InChI	1.03	NVMAHFDIMUFGEC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4
SMILES	CACTVS	3.385	Cc1cccnc1n2nc(nc2C3=CNC(=O)C(=C3)Cl)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)Cl
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccnc1n2c(nc(n2)c3ccccc3)C4=CNC(=O)C(=C4)Cl

222624

数据于2024-07-17公开中

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