51K

2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole

Created:	2012-08-23
Last modified:	2024-09-27

Find Related PDB Entry
1 entries where 51K is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	35
Chiral Atom Count	0
Bond Count	37
Aromatic Bond Count	16

2D diagram of 51K

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	2-(2-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}ethyl)-1,3,4-oxadiazole
Synonyms	KPT-251
Systematic Name (OpenEye OEToolkits)	2-[2-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]ethyl]-1,3,4-oxadiazole
Formula	C₁₄ H₉ F₆ N₅ O
Molecular Weight	377.245
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2nn(cn2)CCc3nnco3
SMILES	CACTVS	3.370	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3
Canonical SMILES	CACTVS	3.370	FC(F)(F)c1cc(cc(c1)C(F)(F)F)c2ncn(CCc3ocnn3)n2
Canonical SMILES	OpenEye OEToolkits	1.7.6	c1c(cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CCc3nnco3
InChI	InChI	1.03	InChI=1S/C14H9F6N5O/c15-13(16,17)9-3-8(4-10(5-9)14(18,19)20)12-21-6-25(24-12)2-1-11-23-22-7-26-11/h3-7H,1-2H2
InChIKey	InChI	1.03	CSKHNYIZBSBQMW-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	137348304

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.