Geometry & MOs

Info

ID:	285178
PubChem CID:	104098483
Reduced:	O2N8C9H12 (1)
Stoich.:	A2B8C9D12 (1)
Weight, g/mol:	247.062473
ΔH_f, kcal/mol:	81.17
Dipole, Da:	6.57
IP(EA), eV:	-9.97(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-chloro-4-[2-(triazol-1-yl)ethylamino]benzonitrile

Drug info:

PubChemData

Smile

CNC1=C(C(=NC=N1)NCCN2C=CN=N2)[N+](=O)[O-]

DOS

IR

Vibrations