Geometry & MOs

Info

ID:	120965
PubChem CID:	50751928
Reduced:	SO2N5C22H23 (1)
Stoich.:	AB2C5D22E23 (1)
Weight, g/mol:	452.05964
ΔH_f, kcal/mol:	32.03
Dipole, Da:	2.85
IP(EA), eV:	-8.9(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-bromophenyl)-4-[[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]methyl]benzamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2C)C3=NN4C(=CC(=NC4=N3)C)C

DOS

IR

Vibrations