Geometry & MOs

Info

ID:	40664
PubChem CID:	8144492
Reduced:	OSN3H21C22 (1)
Stoich.:	ABC3D21E22 (1)
Weight, g/mol:	411.149087
ΔH_f, kcal/mol:	49.49
Dipole, Da:	8.78
IP(EA), eV:	-8.99(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-ylmethyl)-2-(morpholin-4-ium-4-ylmethyl)-5-phenyl-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