Geometry & MOs

Info

ID:	40009
PubChem CID:	8143406
Reduced:	SO2N4C19H29 (1)
Stoich.:	AB2C4D19E29 (1)
Weight, g/mol:	394.206542
ΔH_f, kcal/mol:	-2.23
Dipole, Da:	3.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.817810
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)COC3=CC=C(C=C3)OC)C

DOS

IR

Vibrations