Geometry & MOs

Info

ID:	40141
PubChem CID:	8143629
Reduced:	OSN3C9H9 (1)
Stoich.:	ABC3D9E9 (1)
Weight, g/mol:	395.190558
ΔH_f, kcal/mol:	17.09
Dipole, Da:	2.58
IP(EA), eV:	-9.2(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-(4-methoxyphenyl)-4-(2-phenylethyl)-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CSCN1C=NC2=C(C1=O)C=CC=N2

DOS

IR

Vibrations