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Summary Geometry Related PDB entries

O4V

Summary

Name:	1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
Formula:	C17 H18 N4 O3 S
Formal charge:	0
Formula weight:	358.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfonyl]-1H-1,2,3-triazol-5-amine
OpenEye OEToolkits	2.0.7	3-(2-ethoxyphenyl)-5-(4-methylphenyl)sulfonyl-1,2,3-triazol-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(c(n(c1c(cccc1)OCC)nn2)N)S(c3ccc(cc3)C)(=O)=O
InChI	InChI	1.03	InChI=1S/C17H18N4O3S/c1-3-24-15-7-5-4-6-14(15)21-16(18)17(19-20-21)25(22,23)13-10-8-12(2)9-11-13/h4-11H,3,18H2,1-2H3
InChIKey	InChI	1.03	IDPPLGOKMUUTFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3
SMILES	CACTVS	3.385	CCOc1ccccc1n2nnc(c2N)[S](=O)(=O)c3ccc(C)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccccc1n2c(c(nn2)S(=O)(=O)c3ccc(cc3)C)N

222624

数据于2024-07-17公开中

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