Geometry & MOs

Info

ID:	172695
PubChem CID:	75542149
Reduced:	S2N4O4C25H26 (1)
Stoich.:	A2B4C4D25E26 (1)
Weight, g/mol:	328.140964
ΔH_f, kcal/mol:	-29.35
Dipole, Da:	3.71
IP(EA), eV:	-8.14(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1,5-dioxo-N-propan-2-yl-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-4-ium-8-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CCN2C3NN=C(N3C4=C(C2=O)SC=C4)SCC5=CC(=CC=C5)OC)OC

DOS

IR

Vibrations