Geometry & MOs

Info

ID:	172699
PubChem CID:	75542153
Reduced:	O3N5C19H22 (1)
Stoich.:	A3B5C19D22 (1)
Weight, g/mol:	328.140964
ΔH_f, kcal/mol:	-55.16
Dipole, Da:	6.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785068
Charge, e:	1

Chem-info

IUPAC name:

1,5-dioxo-N,4-di(propan-2-yl)-[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)NC4CCCCC4

DOS

IR

Vibrations