Geometry & MOs

Info

ID:	41211
PubChem CID:	8145468
Reduced:	FSN6C18H22 (1)
Stoich.:	ABC6D18E22 (1)
Weight, g/mol:	372.153244
ΔH_f, kcal/mol:	71.37
Dipole, Da:	3.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.934346
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN(C(=S)N12)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations