Geometry & MOs

Info

ID:	429636
PubChem CID:	135169685
Reduced:	O2F3N4H11C13 (1)
Stoich.:	A2B3C4D11E13 (1)
Weight, g/mol:	217.059974
ΔH_f, kcal/mol:	-160.92
Dipole, Da:	7.45
IP(EA), eV:	-8.84(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,5-dihydrotriazol-2-yl)-5-nitrobenzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)/C(=C\N)/N2C(=C(C=N2)C(=O)O)C(F)(F)F)N

DOS

IR

Vibrations