Geometry & MOs

Info

ID:	120996
PubChem CID:	50752868
Reduced:	BrN3O3H18C19 (1)
Stoich.:	AB3C3D18E19 (1)
Weight, g/mol:	445.21139
ΔH_f, kcal/mol:	3.12
Dipole, Da:	7.98
IP(EA), eV:	-8.96(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-(4-ethylanilino)-2-oxoethyl]-5-methyl-7-phenyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)CNC1=C(N=C(O1)C2=CC=C(O2)COC3=CC=C(C=C3)Br)C#N

DOS

IR

Vibrations