Geometry & MOs

Info

ID:	250683
PubChem CID:	103098293
Reduced:	BrN4O4C8H11 (1)
Stoich.:	AB4C4D8E11 (1)
Weight, g/mol:	332.91674
ΔH_f, kcal/mol:	-49.45
Dipole, Da:	9.61
IP(EA), eV:	-10.88(-1.47)
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]-1,3-thiazole-2-carboxylic acid

Drug info:

PubChemData

Smile

C(CCC(=O)O)CCN1C(=NC(=N1)[N+](=O)[O-])Br

DOS

IR

Vibrations