Geometry & MOs

Info

ID:	40453
PubChem CID:	8144159
Reduced:	SN5C17H23 (1)
Stoich.:	AB5C17D23 (1)
Weight, g/mol:	384.16582
ΔH_f, kcal/mol:	99.09
Dipole, Da:	4.77
IP(EA), eV:	-8.12(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN(C1=S)CN2CCN(CC2)C3=CC=CC=C3)C4CC4

DOS

IR

Vibrations