Geometry & MOs

Info

ID:	250818
PubChem CID:	103099300
Reduced:	BrSO2N4C8H11 (1)
Stoich.:	ABC2D4E8F11 (1)
Weight, g/mol:	322.00991
ΔH_f, kcal/mol:	51.14
Dipole, Da:	6.97
IP(EA), eV:	-9.63(-1.36)
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]-3,3-dimethylbutane-1-thiol

Drug info:

PubChemData

Smile

C1CC(C1)(CN2C(=NC(=N2)[N+](=O)[O-])Br)CS

DOS

IR

Vibrations