Geometry & MOs

Info

ID:	136343
PubChem CID:	52026295
Reduced:	BrON6H15C17 (1)
Stoich.:	ABC6D15E17 (1)
Weight, g/mol:	325.117489
ΔH_f, kcal/mol:	71.78
Dipole, Da:	7.47
IP(EA), eV:	-9.04(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=NC2=NN=C(N12)CNC(=O)C3=C(C4=CC=CC=C4N3)Br)C

DOS

IR

Vibrations