Geometry & MOs

Info

ID:	40016
PubChem CID:	8143426
Reduced:	SN4C16H22 (1)
Stoich.:	AB4C16D22 (1)
Weight, g/mol:	303.164343
ΔH_f, kcal/mol:	69.3
Dipole, Da:	8.5
IP(EA), eV:	-8.27(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCCN1CN2C(=S)N=C(N2)C3=CC=CC=C3

DOS

IR

Vibrations