Geometry & MOs

Info

ID:

40678

PubChem CID:

8144516

Reduced:

ClOSN4C15H20 (1)

Stoich.:

ABCD4E15F20 (1)

Weight, g/mol:

397.133437

ΔHf, kcal/mol:

37.0

Dipole, Da:

4.11

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.798394

Charge, e:

 1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN1C(=NN(C1=S)C[NH+]2CCOCC2)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations