Geometry & MOs

Info

ID:	40451
PubChem CID:	8144151
Reduced:	SN5C22H26 (1)
Stoich.:	AB5C22D26 (1)
Weight, g/mol:	383.157995
ΔH_f, kcal/mol:	146.83
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797694
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=S)N2C3=CC=CC=C3)C[NH+]4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations