Geometry & MOs

Info

ID:	121036
PubChem CID:	50753964
Reduced:	ClN2O4H21C24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	443.232125
ΔH_f, kcal/mol:	-52.37
Dipole, Da:	4.2
IP(EA), eV:	-8.47(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(6-butyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3,4-dimethylphenyl)acetamide

Drug info:

PubChemData

Smile

CC1=C2C(C3=C(CC(CC3=O)C4=CC=C(C=C4)Cl)N=C2ON1)C5=CC(=C(C=C5)OC)O

DOS

IR

Vibrations