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Summary Geometry Related PDB entries

TT1

Summary

Name:	4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
Formula:	C20 H16 Cl N3 S2
Formal charge:	0
Formula weight:	397.944 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-benzyl-3-[(2-chlorobenzyl)sulfanyl]-5-thiophen-2-yl-4H-1,2,4-triazole
OpenEye OEToolkits	1.5.0	3-[(2-chlorophenyl)methylsulfanyl]-4-(phenylmethyl)-5-thiophen-2-yl-1,2,4-triazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1ccccc1CSc3nnc(c2sccc2)n3Cc4ccccc4
SMILES_CANONICAL	CACTVS	3.341	Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4
SMILES	CACTVS	3.341	Clc1ccccc1CSc2nnc(n2Cc3ccccc3)c4sccc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)Cn2c(nnc2SCc3ccccc3Cl)c4cccs4
InChI	InChI	1.03	InChI=1S/C20H16ClN3S2/c21-17-10-5-4-9-16(17)14-26-20-23-22-19(18-11-6-12-25-18)24(20)13-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKey	InChI	1.03	FMDVHVQWAJPVKM-UHFFFAOYSA-N

225946

PDB entries from 2024-10-09

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