Geometry & MOs

Info

ID:	122398
PubChem CID:	50804962
Reduced:	SO3N5H21C22 (1)
Stoich.:	AB3C5D21E22 (1)
Weight, g/mol:	352.07941
ΔH_f, kcal/mol:	0.51
Dipole, Da:	7.06
IP(EA), eV:	-9.03(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C=CN3C(=NN=C3SCC(=O)NCCC4=CC=CC=C4)C2=O

DOS

IR

Vibrations