Geometry & MOs

Info

ID:	250685
PubChem CID:	103098300
Reduced:	BrN4O5H7C9 (1)
Stoich.:	AB4C5D7E9 (1)
Weight, g/mol:	331.92149
ΔH_f, kcal/mol:	-43.17
Dipole, Da:	5.08
IP(EA), eV:	-10.49(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(O1)C(=O)O)CN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations