Geometry & MOs

Info

ID:	172702
PubChem CID:	75542156
Reduced:	O3N5C18H20 (1)
Stoich.:	A3B5C18D20 (1)
Weight, g/mol:	356.172265
ΔH_f, kcal/mol:	-47.95
Dipole, Da:	6.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784568
Charge, e:	1

Chem-info

IUPAC name:

4-(3-methylbutyl)-1,5-dioxo-N-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)NC4CCCC4

DOS

IR

Vibrations