Geometry & MOs

Info

ID:	39997
PubChem CID:	8143373
Reduced:	N3O4C16H19 (1)
Stoich.:	A3B4C16D19 (1)
Weight, g/mol:	380.190892
ΔH_f, kcal/mol:	-60.54
Dipole, Da:	4.23
IP(EA), eV:	-9.02(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCCN1CN2C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]

DOS

IR

Vibrations