Geometry & MOs

Info

ID:	40005
PubChem CID:	8143396
Reduced:	SN4C19H27 (1)
Stoich.:	AB4C19D27 (1)
Weight, g/mol:	335.170571
ΔH_f, kcal/mol:	91.52
Dipole, Da:	5.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.824266
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@H]1CCCC[NH+]1CN2C(=S)N(C(=N2)C3CC3)C4=CC=CC=C4

DOS

IR

Vibrations