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Summary Geometry Related PDB entries

9GU

Summary

Name:	(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
Formula:	C14 H14 F3 N5 O
Formal charge:	0
Formula weight:	325.289 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1H-1,2,3-triazol-1-yl){4-[4-(trifluoromethyl)phenyl]piperazin-1-yl}methanone
OpenEye OEToolkits	2.0.6	1,2,3-triazol-1-yl-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCN(C1)C(n2nncc2)=O)c3ccc(C(F)(F)F)cc3
InChI	InChI	1.03	InChI=1S/C14H14F3N5O/c15-14(16,17)11-1-3-12(4-2-11)20-7-9-21(10-8-20)13(23)22-6-5-18-19-22/h1-6H,7-10H2
InChIKey	InChI	1.03	HHQYTTYRIFYYCO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
SMILES	CACTVS	3.385	FC(F)(F)c1ccc(cc1)N2CCN(CC2)C(=O)n3ccnn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3
SMILES	OpenEye OEToolkits	2.0.6	c1cc(ccc1C(F)(F)F)N2CCN(CC2)C(=O)n3ccnn3

218853

数据于2024-04-24公开中

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