Geometry & MOs

Info

ID:	40032
PubChem CID:	8143451
Reduced:	NOC6H8 (3)
Stoich.:	ABC6D8 (3)
Weight, g/mol:	351.141021
ΔH_f, kcal/mol:	-91.43
Dipole, Da:	11.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.765505
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=O)C(=O)N(C2=O)CC3=CC=CC=C3

DOS

IR

Vibrations