Geometry & MOs

Info

ID:	40771
PubChem CID:	8144675
Reduced:	OSCl2N4C17H23 (1)
Stoich.:	ABC2D4E17F23 (1)
Weight, g/mol:	400.089138
ΔH_f, kcal/mol:	18.47
Dipole, Da:	3.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.800223
Charge, e:	0

Chem-info

IUPAC name:

5-(2,4-dichlorophenyl)-4-(2-methylpropyl)-2-(morpholin-4-ylmethyl)-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC(C)CN1C(=NN(C1=S)C[NH+]2CCOCC2)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations