Geometry & MOs

Info

ID:	41319
PubChem CID:	8145655
Reduced:	FOSN5C20H23 (1)
Stoich.:	ABCD5E20F23 (1)
Weight, g/mol:	399.15291
ΔH_f, kcal/mol:	43.44
Dipole, Da:	9.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.873698
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCN(CC3)C4=CC=C(C=C4)F

DOS

IR

Vibrations