Geometry & MOs

Info

ID:	40023
PubChem CID:	8143436
Reduced:	OSN4C18H26 (1)
Stoich.:	ABC4D18E26 (1)
Weight, g/mol:	347.190558
ΔH_f, kcal/mol:	14.42
Dipole, Da:	5.86
IP(EA), eV:	-7.97(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(2S)-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]1CCCCN1CN2C(=S)N(C(=N2)C3=CC=CC=C3OC)C

DOS

IR

Vibrations