Geometry & MOs

Info

ID:	401678
PubChem CID:	135052111
Reduced:	O3H6N6C8 (1)
Stoich.:	A3B6C6D8 (1)
Weight, g/mol:	281.138894
ΔH_f, kcal/mol:	112.32
Dipole, Da:	6.67
IP(EA), eV:	-10.85(-2.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(2,4-diaminophenyl)triazol-4-yl]benzene-1,3-diamine

Drug info:

PubChemData

Smile

C1=CC(=CC=C1/C(=N/O)/N2C=NN=N2)[N+](=O)[O-]

DOS

IR

Vibrations