Geometry & MOs

Info

ID:	41318
PubChem CID:	8145654
Reduced:	FO3N4C18H23 (1)
Stoich.:	AB3C4D18E23 (1)
Weight, g/mol:	400.160735
ΔH_f, kcal/mol:	-136.35
Dipole, Da:	3.13
IP(EA), eV:	-8.45(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C(=O)N(C1=O)CN2CCN(CC2)C3=CC=C(C=C3)F

DOS

IR

Vibrations