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Summary Geometry Related PDB entries

XSQ

Summary

Name:	(5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C17 H17 N3 O2
Formal charge:	0
Formula weight:	295.336 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(5M)-5-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	2.0.7	3-[4-(cyclopropylmethoxy)naphthalen-2-yl]-4-methyl-1~{H}-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NN=C(c2cc(OCC3CC3)c3ccccc3c2)N1C
InChI	InChI	1.06	InChI=1S/C17H17N3O2/c1-20-16(18-19-17(20)21)13-8-12-4-2-3-5-14(12)15(9-13)22-10-11-6-7-11/h2-5,8-9,11H,6-7,10H2,1H3,(H,19,21)
InChIKey	InChI	1.06	SIGMUVUDETZLCJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)NN=C1c2cc(OCC3CC3)c4ccccc4c2
SMILES	CACTVS	3.385	CN1C(=O)NN=C1c2cc(OCC3CC3)c4ccccc4c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=NNC1=O)c2cc3ccccc3c(c2)OCC4CC4
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=NNC1=O)c2cc3ccccc3c(c2)OCC4CC4

246704

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