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Summary Geometry Related PDB entries

E46

Summary

Name:	N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine
Formula:	C18 H19 F3 N6 O
Formal charge:	0
Formula weight:	392.378 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethoxy)phenyl]-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
OpenEye OEToolkits	1.9.2	N-(piperidin-4-ylmethyl)-3-[3-(trifluoromethyloxy)phenyl]-[1,2,3]triazolo[4,5-b]pyridin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Oc1cccc(c1)n3nnc2ccc(nc23)NCC4CCNCC4
InChI	InChI	1.03	InChI=1S/C18H19F3N6O/c19-18(20,21)28-14-3-1-2-13(10-14)27-17-15(25-26-27)4-5-16(24-17)23-11-12-6-8-22-9-7-12/h1-5,10,12,22H,6-9,11H2,(H,23,24)
InChIKey	InChI	1.03	OZAALIWIRMBCOR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
SMILES	CACTVS	3.385	FC(F)(F)Oc1cccc(c1)n2nnc3ccc(NCC4CCNCC4)nc23
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2
SMILES	OpenEye OEToolkits	1.9.2	c1cc(cc(c1)OC(F)(F)F)n2c3c(ccc(n3)NCC4CCNCC4)nn2

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