Geometry & MOs

Info

ID:	40219
PubChem CID:	8143768
Reduced:	O3N4C23H30 (1)
Stoich.:	A3B4C23D30 (1)
Weight, g/mol:	397.169822
ΔH_f, kcal/mol:	-114.8
Dipole, Da:	5.54
IP(EA), eV:	-8.64(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(4-methoxyphenoxy)methyl]-4-phenyl-2-(pyrrolidin-1-ium-1-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC(=O)C(=O)N/N=C(/C)\CC(=O)NC23CC4CC(C2)CC(C4)C3

DOS

IR

Vibrations