ISDA: 9I0B

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1IZF

IUPAC Name: 3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyrazin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]ccnc1-c1cccc(C2(c3nnc[nH]3)CCC2)c1

InChI: InChI=1S/C16H15N5O/c22-14-13(17-7-8-18-14)11-3-1-4-12(9-11)16(5-2-6-16)15-19-10-20-21-15/h1,3-4,7-10H,2,5-6H2,(H,18,22)(H,19,20,21)

InChI Key: VHXHSTBDIJQMEE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H18 F3 N5 O

Molecular weight: 389.374

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-5-(trifluoromethyl)-1~{H}-pyrazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H18F3N5O/c1-11-7-18(8-11,17-26-24-10-27(17)2)13-5-3-4-12(6-13)15-16(28)23-9-14(25-15)19(20,21)22/h3-6,9-11H,7-8H2,1-2H3,(H,23,28)/t11-,18+
InChIKey	InChI	1.06	MCAPBVURFBDUCK-MXXVBZNESA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1C[C@@](C1)(c2cccc(c2)C3=NC(=CNC3=O)C(F)(F)F)c4nncn4C
SMILES	CACTVS	3.385	C[CH]1C[C](C1)(c2cccc(c2)C3=NC(=CNC3=O)C(F)(F)F)c4nncn4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1CC(C1)(c2cccc(c2)C3=NC(=CNC3=O)C(F)(F)F)c4nncn4C
SMILES	OpenEye OEToolkits	2.0.7	CC1CC(C1)(c2cccc(c2)C3=NC(=CNC3=O)C(F)(F)F)c4nncn4C