Geometry & MOs

Info

ID:	41714
PubChem CID:	8146909
Reduced:	ON3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	412.180721
ΔH_f, kcal/mol:	-3.56
Dipole, Da:	6.04
IP(EA), eV:	-8.9(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=CC=C(C=C1)[C@H](C(C)C)NCC2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations