Geometry & MOs

Info

ID:	18338
PubChem CID:	539720
Reduced:	ON2H6C9 (2)
Stoich.:	AB2C6D9 (2)
Weight, g/mol:	316.096026
ΔH_f, kcal/mol:	68.64
Dipole, Da:	5.5
IP(EA), eV:	-9.61(-1.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-acetyl-6-oxo-5-phenyl-1,2,4-triazin-1-yl)benzonitrile

Drug info:

PubChemData

Smile

CC(=O)C1=NN(C(=O)C(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)C#N

DOS

IR

Vibrations