Geometry & MOs

Info

ID:	392859
PubChem CID:	135018197
Reduced:	BrON2H15C18 (1)
Stoich.:	ABC2D15E18 (1)
Weight, g/mol:	329.112404
ΔH_f, kcal/mol:	7.2
Dipole, Da:	2.34
IP(EA), eV:	-8.62(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 3-[(4-methoxyphenyl)methyl]-7-oxo-2H-triazolo[4,5-d]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CN(C1=C(C=CC2=CC=CC=C21)Br)C(=O)C3=CC=CC=C3N

DOS

IR

Vibrations