Geometry & MOs

Info

ID:	41172
PubChem CID:	8145396
Reduced:	FOSN5C20H23 (1)
Stoich.:	ABCD5E20F23 (1)
Weight, g/mol:	417.119023
ΔH_f, kcal/mol:	43.08
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.807835
Charge, e:	0

Chem-info

IUPAC name:

4-(3-chloro-4-methylphenyl)-2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)N2C=NN(C2=S)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations