Geometry & MOs

Info

ID:	374847
PubChem CID:	131349518
Reduced:	BrNOH6C9 (1)
Stoich.:	ABCD6E9 (1)
Weight, g/mol:	197.070145
ΔH_f, kcal/mol:	44.72
Dipole, Da:	4.13
IP(EA), eV:	-10.1(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-anilino-1,2,4-triazine-5-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)C#CC1=NC(=CC=C1)Br

DOS

IR

Vibrations