Geometry & MOs

Info

ID:	40599
PubChem CID:	8144399
Reduced:	OSN5C12H17 (1)
Stoich.:	ABC5D12E17 (1)
Weight, g/mol:	394.133771
ΔH_f, kcal/mol:	32.27
Dipole, Da:	3.24
IP(EA), eV:	-8.47(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(morpholin-4-ium-4-ylmethyl)-4-phenyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN(C(=S)N12)CN3CCOCC3)C

DOS

IR

Vibrations