Geometry & MOs

Info

ID:	40855
PubChem CID:	8144852
Reduced:	N3O3C17H21 (1)
Stoich.:	A3B3C17D21 (1)
Weight, g/mol:	408.222192
ΔH_f, kcal/mol:	-93.63
Dipole, Da:	2.93
IP(EA), eV:	-9.31(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C(=O)N(C1=O)CN2CCC(CC2)CC3=CC=CC=C3

DOS

IR

Vibrations