Geometry & MOs

Info

ID:	41207
PubChem CID:	8145458
Reduced:	FSN5C22H23 (1)
Stoich.:	ABC5D22E23 (1)
Weight, g/mol:	407.157995
ΔH_f, kcal/mol:	83.49
Dipole, Da:	5.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.963036
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione

Drug info:

PubChemData

Smile

CC1=CC2=NN(C(=S)N2C3=CC=CC=C13)C[NH+]4CCN(CC4)C5=CC=C(C=C5)F

DOS

IR

Vibrations