Geometry & MOs

Info

ID:	250803
PubChem CID:	103099177
Reduced:	BrO2N5C8H12 (1)
Stoich.:	AB2C5D8E12 (1)
Weight, g/mol:	297.98139
ΔH_f, kcal/mol:	64.4
Dipole, Da:	9.06
IP(EA), eV:	-9.67(-1.28)
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]pyridin-4-amine

Drug info:

PubChemData

Smile

C1CC1NCCCN2C(=NC(=N2)[N+](=O)[O-])Br

DOS

IR

Vibrations