Geometry & MOs

Info

ID:	40715
PubChem CID:	8144570
Reduced:	OSN4C17H22 (1)
Stoich.:	ABC4D17E22 (1)
Weight, g/mol:	408.149421
ΔH_f, kcal/mol:	48.38
Dipole, Da:	4.3
IP(EA), eV:	-8.35(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1C2=NN(C(=S)N2CC3=CC=CC=C3)CN4CCOCC4

DOS

IR

Vibrations