Geometry & MOs

Info

ID:	40811
PubChem CID:	8144738
Reduced:	BrSO2N4H11C16 (1)
Stoich.:	ABC2D4E11F16 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	116.82
Dipole, Da:	8.49
IP(EA), eV:	-9.1(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)Br)/C=N\NC2=NC(=CS2)C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations