Geometry & MOs

Info

ID:	41334
PubChem CID:	8145676
Reduced:	NO2C14H21 (1)
Stoich.:	AB2C14D21 (1)
Weight, g/mol:	413.192369
ΔH_f, kcal/mol:	-86.91
Dipole, Da:	5.9
IP(EA), eV:	-9.63(0.59)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=C)[C@H]1CC[C@]2([C@@]1(N(C(=O)O2)CC=C)C)C

DOS

IR

Vibrations