Geometry & MOs

Info

ID:	271026
PubChem CID:	103640590
Reduced:	BrSO2N3H10C11 (1)
Stoich.:	ABC2D3E10F11 (1)
Weight, g/mol:	248.102174
ΔH_f, kcal/mol:	52.46
Dipole, Da:	6.11
IP(EA), eV:	-9.63(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-4-amine

Drug info:

PubChemData

Smile

C1=CN=CC(=C1NCCC2=CC=C(S2)Br)[N+](=O)[O-]

DOS

IR

Vibrations