Geometry & MOs

Info

ID:	40021
PubChem CID:	8143431
Reduced:	ON4C15H21 (1)
Stoich.:	AB4C15D21 (1)
Weight, g/mol:	347.190558
ΔH_f, kcal/mol:	22.55
Dipole, Da:	12.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.826412
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCC[NH+]1CN2C(=O)C3=CC=CC=C3N=N2

DOS

IR

Vibrations