Geometry & MOs

Info

ID:	41210
PubChem CID:	8145465
Reduced:	FSN5C20H22 (1)
Stoich.:	ABC5D20E22 (1)
Weight, g/mol:	373.161069
ΔH_f, kcal/mol:	63.88
Dipole, Da:	5.86
IP(EA), eV:	-8.29(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-thione

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=CC=C4

DOS

IR

Vibrations