Geometry & MOs

Info

ID:	40008
PubChem CID:	8143400
Reduced:	ClSO2N4C20H21 (1)
Stoich.:	ABC2D4E20F21 (1)
Weight, g/mol:	377.201122
ΔH_f, kcal/mol:	108.31
Dipole, Da:	14.58
IP(EA), eV:	-5.37(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C[NH+](CC[NH+]1CC2=CC=C(S2)Cl)CC3=NC(=O)C4=C(N3)C5=CC=CC=C5O4

DOS

IR

Vibrations