Geometry & MOs

Info

ID:	250697
PubChem CID:	103098410
Reduced:	BrClO2N5H7C12 (1)
Stoich.:	ABC2D5E7F12 (1)
Weight, g/mol:	316.93151
ΔH_f, kcal/mol:	101.93
Dipole, Da:	10.15
IP(EA), eV:	-9.97(-1.64)
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]-4-chloropyridine

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C(C(=N2)Cl)CN3C(=NC(=N3)[N+](=O)[O-])Br

DOS

IR

Vibrations