Geometry & MOs

Info

ID:	250822
PubChem CID:	103099320
Reduced:	BrSO2N4C7H11 (1)
Stoich.:	ABC2D4E7F11 (1)
Weight, g/mol:	277.94731
ΔH_f, kcal/mol:	37.46
Dipole, Da:	7.36
IP(EA), eV:	-9.6(-1.33)
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]prop-2-ene-1-thiol

Drug info:

PubChemData

Smile

CCC(CN1C(=NC(=N1)[N+](=O)[O-])Br)CS

DOS

IR

Vibrations