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Summary Geometry Related PDB entries

A1IZE

Summary

Name:	1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one
Formula:	C20 H19 F3 N4 O
Formal charge:	0
Formula weight:	388.386 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H19F3N4O/c1-13-9-19(10-13,18-25-24-12-26(18)2)14-4-3-5-16(8-14)27-11-15(20(21,22)23)6-7-17(27)28/h3-8,11-13H,9-10H2,1-2H3/t13-,19+
InChIKey	InChI	1.06	PPVBHUNPBVQSGR-XVDXERDNSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1C[C@](C1)(c2cccc(c2)N3C=C(C=CC3=O)C(F)(F)F)c4nncn4C
SMILES	CACTVS	3.385	C[CH]1C[C](C1)(c2cccc(c2)N3C=C(C=CC3=O)C(F)(F)F)c4nncn4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CC(C1)(c2cccc(c2)N3C=C(C=CC3=O)C(F)(F)F)c4nncn4C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(C1)(c2cccc(c2)N3C=C(C=CC3=O)C(F)(F)F)c4nncn4C

258009

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