Geometry & MOs

Info

ID:	122392
PubChem CID:	50804635
Reduced:	FSO3N6H23C24 (1)
Stoich.:	ABC3D6E23F24 (1)
Weight, g/mol:	470.00482
ΔH_f, kcal/mol:	-33.73
Dipole, Da:	5.91
IP(EA), eV:	-8.72(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-7-(2-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=CN3C(=NN=C3SCC(=O)N4CCN(CC4)C5=CC=C(C=C5)F)C2=O

DOS

IR

Vibrations