Geometry & MOs

Info

ID:	250819
PubChem CID:	103099301
Reduced:	BrSO2N4C9H15 (1)
Stoich.:	ABC2D4E9F15 (1)
Weight, g/mol:	307.99426
ΔH_f, kcal/mol:	25.79
Dipole, Da:	9.38
IP(EA), eV:	-9.24(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-methylpentane-1-thiol

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations