ISDA: 9I0C

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZE

IUPAC Name: 1-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)pyridin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccccn1-c1cccc(C2(c3nnc[nH]3)CCC2)c1

InChI: InChI=1S/C17H16N4O/c22-15-7-1-2-10-21(15)14-6-3-5-13(11-14)17(8-4-9-17)16-18-12-19-20-16/h1-3,5-7,10-12H,4,8-9H2,(H,18,19,20)

InChI Key: VWPZKCLIRMHAGI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H19 F3 N4 O

Molecular weight: 388.386

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
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