Geometry & MOs

Info

ID:	121616
PubChem CID:	50775062
Reduced:	O3N5C29H29 (1)
Stoich.:	A3B5C29D29 (1)
Weight, g/mol:	461.206304
ΔH_f, kcal/mol:	-38.63
Dipole, Da:	6.72
IP(EA), eV:	-9.16(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-butan-2-yl-2-[2-(2,4-dimethylphenyl)-2-oxoethyl]-4-methyl-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=CC=CC(=C5)C

DOS

IR

Vibrations