Geometry & MOs

Info

ID:	7787
PubChem CID:	74139
Reduced:	N4O4H6C7 (1)
Stoich.:	A4B4C6D7 (1)
Weight, g/mol:	210.038905
ΔH_f, kcal/mol:	11.79
Dipole, Da:	1.64
IP(EA), eV:	-9.94(-2.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-5-(5-nitrofuran-2-yl)-1H-1,2,4-triazol-3-one

Drug info:

PubChemData

Smile

CN1C(=O)N=C(N1)C2=CC=C(O2)[N+](=O)[O-]

DOS

IR

Vibrations