Geometry & MOs

Info

ID:	172782
PubChem CID:	75551789
Reduced:	FSO2N4H19C21 (1)
Stoich.:	ABC2D4E19F21 (1)
Weight, g/mol:	400.076075
ΔH_f, kcal/mol:	-20.51
Dipole, Da:	2.93
IP(EA), eV:	-8.62(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N2C=CN3C(C2=O)NN=C3SCC(=O)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations