Geometry & MOs

Info

ID:	40029
PubChem CID:	8143447
Reduced:	SN4C18H27 (1)
Stoich.:	AB4C18D27 (1)
Weight, g/mol:	331.195643
ΔH_f, kcal/mol:	68.69
Dipole, Da:	6.74
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.818495
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3=CC=CC=C3C)C

DOS

IR

Vibrations