Geometry & MOs

Info

ID:	40035
PubChem CID:	8143460
Reduced:	SN4C18H26 (1)
Stoich.:	AB4C18D26 (1)
Weight, g/mol:	331.195643
ΔH_f, kcal/mol:	39.85
Dipole, Da:	3.66
IP(EA), eV:	-8.16(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations