Geometry & MOs

Info

ID:	40028
PubChem CID:	8143444
Reduced:	OSN4C19H28 (1)
Stoich.:	ABC4D19E28 (1)
Weight, g/mol:	331.195643
ΔH_f, kcal/mol:	4.32
Dipole, Da:	4.53
IP(EA), eV:	-8.1(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@@H]1CCCCN1CN2C(=S)N(C(=N2)C3=CC=C(C=C3)OC)CC

DOS

IR

Vibrations