Geometry & MOs

Info

ID:	446170
PubChem CID:	135272904
Reduced:	N4H10C11 (2)
Stoich.:	A4B10C11 (2)
Weight, g/mol:	454.222957
ΔH_f, kcal/mol:	175.2
Dipole, Da:	7.15
IP(EA), eV:	-9.07(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]-2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations