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Summary Geometry Related PDB entries

XWC

Summary

Name:	(5M)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C16 H20 N4 O3
Formal charge:	0
Formula weight:	316.355 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-{5-cyclopropyl-6-[(oxan-4-yl)oxy]pyridin-3-yl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	2.0.7	3-[5-cyclopropyl-6-(oxan-4-yloxy)pyridin-3-yl]-4-methyl-1~{H}-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NN=C(N1C)c1cc(c(nc1)OC1CCOCC1)C1CC1
InChI	InChI	1.06	InChI=1S/C16H20N4O3/c1-20-14(18-19-16(20)21)11-8-13(10-2-3-10)15(17-9-11)23-12-4-6-22-7-5-12/h8-10,12H,2-7H2,1H3,(H,19,21)
InChIKey	InChI	1.06	YMMCKZHUBMTWTN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)NN=C1c2cnc(OC3CCOCC3)c(c2)C4CC4
SMILES	CACTVS	3.385	CN1C(=O)NN=C1c2cnc(OC3CCOCC3)c(c2)C4CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=NNC1=O)c2cc(c(nc2)OC3CCOCC3)C4CC4
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=NNC1=O)c2cc(c(nc2)OC3CCOCC3)C4CC4

250359

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