Geometry & MOs

Info

ID:	250821
PubChem CID:	103099318
Reduced:	BrSO3N4C6H9 (1)
Stoich.:	ABC3D4E6F9 (1)
Weight, g/mol:	293.97861
ΔH_f, kcal/mol:	11.07
Dipole, Da:	7.24
IP(EA), eV:	-9.19(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-bromo-3-nitro-1,2,4-triazol-1-yl)methyl]butane-1-thiol

Drug info:

PubChemData

Smile

C(COCCS)N1C(=NC(=N1)[N+](=O)[O-])Br

DOS

IR

Vibrations