Geometry & MOs

Info

ID:	172696
PubChem CID:	75542150
Reduced:	O3N5C16H18 (1)
Stoich.:	A3B5C16D18 (1)
Weight, g/mol:	342.156615
ΔH_f, kcal/mol:	-49.76
Dipole, Da:	4.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784612
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC[N+]1=C2N=NC(=O)N2C3=C(C1=O)C=CC(=C3)C(=O)NC(C)C

DOS

IR

Vibrations