Geometry & MOs

Info

ID:	41359
PubChem CID:	8145720
Reduced:	N3O3C20H25 (1)
Stoich.:	A3B3C20D25 (1)
Weight, g/mol:	384.16582
ΔH_f, kcal/mol:	-73.96
Dipole, Da:	2.45
IP(EA), eV:	-9.1(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC)C(=O)COC(=O)/C=C/C1=C(N(N=C1C)C2=CC=CC=C2)C

DOS

IR

Vibrations