Geometry & MOs

Info

ID:	41304
PubChem CID:	8145631
Reduced:	FOSN5C21H25 (1)
Stoich.:	ABCD5E21F25 (1)
Weight, g/mol:	414.176385
ΔH_f, kcal/mol:	41.22
Dipole, Da:	8.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755191
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)C[NH+]2CCN(CC2)C3=CC=C(C=C3)F)C4=CC=CC=C4OC

DOS

IR

Vibrations