Geometry & MOs

Info

ID:	40750
PubChem CID:	8144639
Reduced:	OSN4C15H21 (1)
Stoich.:	ABC4D15E21 (1)
Weight, g/mol:	417.1152
ΔH_f, kcal/mol:	44.44
Dipole, Da:	5.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.795682
Charge, e:	1

Chem-info

IUPAC name:

5-[(2-chlorophenoxy)methyl]-2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C2=NN(C(=S)N2C)C[NH+]3CCOCC3

DOS

IR

Vibrations