Geometry & MOs

Info

ID:	139276
PubChem CID:	52501713
Reduced:	BrFNOH15C20 (1)
Stoich.:	ABCDE15F20 (1)
Weight, g/mol:	383.190558
ΔH_f, kcal/mol:	-11.71
Dipole, Da:	4.73
IP(EA), eV:	-9.48(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2R)-2-benzylpiperidin-1-ium-1-yl]methyl]-4-ethyl-5-(furan-2-yl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)[C@@H](C2=CC=C(C=C2)Br)NC(=O)C3=CC=CC=C3F

DOS

IR

Vibrations