Geometry & MOs

Info

ID:	121611
PubChem CID:	50775040
Reduced:	O3N5C30H31 (1)
Stoich.:	A3B5C30D31 (1)
Weight, g/mol:	447.190654
ΔH_f, kcal/mol:	-45.46
Dipole, Da:	5.33
IP(EA), eV:	-9.04(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=O)C3=C(C=C(C=C3)C(=O)NC(C)C)N4C2=NN(C4=O)CC5=C(C=CC(=C5)C)C

DOS

IR

Vibrations