Geometry & MOs

Info

ID:	123299
PubChem CID:	50840972
Reduced:	FO2S2N4H19C22 (1)
Stoich.:	AB2C2D4E19F22 (1)
Weight, g/mol:	421.104245
ΔH_f, kcal/mol:	2.35
Dipole, Da:	5.44
IP(EA), eV:	-9.09(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethylsulfanyl-8-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-[1,2,4]triazolo[4,3-a]pyridine

Drug info:

PubChemData

Smile

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=CN4C3=NN=C4SCC5=CC(=CC=C5)F

DOS

IR

Vibrations