Geometry & MOs

Info

ID:	40669
PubChem CID:	8144499
Reduced:	SO2N4C23H27 (1)
Stoich.:	AB2C4D23E27 (1)
Weight, g/mol:	422.177647
ΔH_f, kcal/mol:	54.29
Dipole, Da:	2.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.781447
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C=CCN1C(=NN(C1=S)C[NH+]2CCOCC2)COC3=CC=CC=C3C4=CC=CC=C4

DOS

IR

Vibrations