Geometry & MOs

Info

ID:	40681
PubChem CID:	8144521
Reduced:	OSN3C23H23 (1)
Stoich.:	ABC3D23E23 (1)
Weight, g/mol:	408.149421
ΔH_f, kcal/mol:	38.82
Dipole, Da:	7.59
IP(EA), eV:	-9.05(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@@H](C2=CC=CS2)N[C@H](C)C3=NC(=O)C4=CC=CC=C4N3

DOS

IR

Vibrations