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Summary Geometry Related PDB entries

A1ASU

Summary

Name:	5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole
Formula:	C19 H16 N4 O S
Formal charge:	0
Formula weight:	348.422 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(4-methoxyphenyl)-1-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1H-1,2,3-triazole
OpenEye OEToolkits	2.0.7	4-[4-[5-(4-methoxyphenyl)-1,2,3-triazol-1-yl]phenyl]-2-methyl-1,3-thiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nc(cs1)c1ccc(cc1)n1nncc1c1ccc(OC)cc1
InChI	InChI	1.06	InChI=1S/C19H16N4OS/c1-13-21-18(12-25-13)14-3-7-16(8-4-14)23-19(11-20-22-23)15-5-9-17(24-2)10-6-15/h3-12H,1-2H3
InChIKey	InChI	1.06	RMUUJAGEOBVVMZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)n4
SMILES	CACTVS	3.385	COc1ccc(cc1)c2cnnn2c3ccc(cc3)c4csc(C)n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nc(cs1)c2ccc(cc2)n3c(cnn3)c4ccc(cc4)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1nc(cs1)c2ccc(cc2)n3c(cnn3)c4ccc(cc4)OC

247536

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