Geometry & MOs

Info

ID:	40668
PubChem CID:	8144498
Reduced:	OSN3H21C22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	423.185472
ΔH_f, kcal/mol:	54.91
Dipole, Da:	7.33
IP(EA), eV:	-8.89(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(morpholin-4-ium-4-ylmethyl)-5-[(2-phenylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C2=CC=CS2)NCC3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations