Geometry & MOs

Info

ID:	39992
PubChem CID:	8143360
Reduced:	SN3C16H24 (1)
Stoich.:	AB3C16D24 (1)
Weight, g/mol:	375.221858
ΔH_f, kcal/mol:	42.44
Dipole, Da:	4.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806565
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C3=CC=CC=C3N(C2=S)C

DOS

IR

Vibrations