Geometry & MOs

Info

ID:	266845
PubChem CID:	103579731
Reduced:	BrON3C12H14 (1)
Stoich.:	ABC3D12E14 (1)
Weight, g/mol:	336.09496
ΔH_f, kcal/mol:	-6.11
Dipole, Da:	3.48
IP(EA), eV:	-8.83(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-bromo-3,5-dimethyl-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]aniline

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1Br)C)NCC(=O)NCC#N

DOS

IR

Vibrations