Geometry & MOs

Info

ID:	40012
PubChem CID:	8143417
Reduced:	ClOSN4C17H24 (1)
Stoich.:	ABCD4E17F24 (1)
Weight, g/mol:	367.135935
ΔH_f, kcal/mol:	26.46
Dipole, Da:	18.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.164121
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations