Geometry & MOs

Info

ID:	250684
PubChem CID:	103098299
Reduced:	BrSH4O4N5C7 (1)
Stoich.:	ABC4D4E5F7 (1)
Weight, g/mol:	329.95998
ΔH_f, kcal/mol:	4.56
Dipole, Da:	7.17
IP(EA), eV:	-9.96(-2.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]-5-methylfuran-2-carboxylic acid

Drug info:

PubChemData

Smile

C1=C(N=C(S1)C(=O)O)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations