Geometry & MOs

Info

ID:	40679
PubChem CID:	8144518
Reduced:	SO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	21.34
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.880774
Charge, e:	0

Chem-info

IUPAC name:

5-(1,3-benzodioxol-5-yl)-2-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

C1COCC[NH+]1CN2C(=S)N(C(=N2)C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

DOS

IR

Vibrations