ISDA: 9SUY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQV

IUPAC Name: 7-[2,3,5,6-tetrakis(fluoranyl)phenyl]sulfonyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(c1ccccc1)N1CCn2cnnc2C1

InChI: InChI=1S/C11H12N4O2S/c16-18(17,10-4-2-1-3-5-10)15-7-6-14-9-12-13-11(14)8-15/h1-5,9H,6-8H2

InChI Key: YNXSRUHKQFNMLD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H7 F7 N4 O2 S

Molecular weight: 404.263

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[2,3,5,6-tetrakis(fluoranyl)phenyl]sulfonyl-3-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[4,3-a]pyrazine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H7F7N4O2S/c13-5-3-6(14)9(16)10(8(5)15)26(24,25)22-1-2-23-7(4-22)20-21-11(23)12(17,18)19/h3H,1-2,4H2
InChIKey	InChI	1.06	KHAIFZWUJWFGRC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)c(F)c(c1F)[S](=O)(=O)N2CCn3c(C2)nnc3C(F)(F)F
SMILES	CACTVS	3.385	Fc1cc(F)c(F)c(c1F)[S](=O)(=O)N2CCn3c(C2)nnc3C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(c(c(c(c1F)F)S(=O)(=O)N2CCn3c(nnc3C(F)(F)F)C2)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1c(c(c(c(c1F)F)S(=O)(=O)N2CCn3c(nnc3C(F)(F)F)C2)F)F