Geometry & MOs

Info

ID:	121627
PubChem CID:	50775198
Reduced:	ClO3N5C26H30 (1)
Stoich.:	AB3C5D26E30 (1)
Weight, g/mol:	515.172417
ΔH_f, kcal/mol:	-78.55
Dipole, Da:	3.54
IP(EA), eV:	-9.26(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-benzyl-N-butan-2-yl-2-[(2-chlorophenyl)methyl]-1,5-dioxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC(C)CCN1C(=O)C2=C(C=C(C=C2)C(=O)NCC(C)C)N3C1=NN(C3=O)CC4=CC=C(C=C4)Cl

DOS

IR

Vibrations