Geometry & MOs

Info

ID:	121461
PubChem CID:	50768981
Reduced:	N5O5H21C22 (1)
Stoich.:	A5B5C21D22 (1)
Weight, g/mol:	453.18009
ΔH_f, kcal/mol:	-106.02
Dipole, Da:	3.05
IP(EA), eV:	-8.57(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-benzyl-2-[4-[(4-methylphenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)CN1C(=O)C2=CC=CC=C2N3C1=NN(C3=O)CC(=O)NC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations