Geometry & MOs

Info

ID:	122391
PubChem CID:	50804618
Reduced:	SO2N5H21C22 (1)
Stoich.:	AB2C5D21E22 (1)
Weight, g/mol:	494.153638
ΔH_f, kcal/mol:	30.38
Dipole, Da:	6.3
IP(EA), eV:	-8.57(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=C3N2C=CN(C3=O)C4=CC=CC=C4

DOS

IR

Vibrations