Geometry & MOs

Info

ID:	41711
PubChem CID:	8146897
Reduced:	NO2C10H10 (2)
Stoich.:	AB2C10D10 (2)
Weight, g/mol:	395.190558
ΔH_f, kcal/mol:	-79.56
Dipole, Da:	7.42
IP(EA), eV:	-8.78(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CC1=CC=CC=C1)CN2C3=CC4=C(C=C3C(=O)C2=O)OCCO4

DOS

IR

Vibrations