Geometry & MOs

Info

ID:	122393
PubChem CID:	50804636
Reduced:	BrSO3N4H15C20 (1)
Stoich.:	ABC3D4E15F20 (1)
Weight, g/mol:	382.089975
ΔH_f, kcal/mol:	23.52
Dipole, Da:	8.37
IP(EA), eV:	-8.92(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-fluorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2C=CN3C(=NN=C3SCC(=O)C4=CC=C(C=C4)Br)C2=O

DOS

IR

Vibrations