Geometry & MOs

Info

ID:	446146
PubChem CID:	135272724
Reduced:	ON8H20C23 (1)
Stoich.:	AB8C20D23 (1)
Weight, g/mol:	396.181093
ΔH_f, kcal/mol:	142.42
Dipole, Da:	4.26
IP(EA), eV:	-9.14(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]-5-methylpyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC(=CC=C4)C5=NC=CO5)N

DOS

IR

Vibrations