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Summary Geometry Related PDB entries

XE8

Summary

Name:	5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
Formula:	C15 H21 N3 O4 S
Formal charge:	0
Formula weight:	339.41 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-{[2-tert-butyl-4-(methanesulfonyl)phenoxy]methyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one
OpenEye OEToolkits	2.0.7	3-[(2-~{tert}-butyl-4-methylsulfonyl-phenoxy)methyl]-4-methyl-1~{H}-1,2,4-triazol-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CS(=O)(=O)c1ccc(OCC2=NNC(=O)N2C)c(c1)C(C)(C)C
InChI	InChI	1.06	InChI=1S/C15H21N3O4S/c1-15(2,3)11-8-10(23(5,20)21)6-7-12(11)22-9-13-16-17-14(19)18(13)4/h6-8H,9H2,1-5H3,(H,17,19)
InChIKey	InChI	1.06	YASZJGHZNLBJQQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C(=O)NN=C1COc2ccc(cc2C(C)(C)C)[S](C)(=O)=O
SMILES	CACTVS	3.385	CN1C(=O)NN=C1COc2ccc(cc2C(C)(C)C)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(ccc1OCC2=NNC(=O)N2C)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)c1cc(ccc1OCC2=NNC(=O)N2C)S(=O)(=O)C

247947

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