Geometry & MOs

Info

ID:	442726
PubChem CID:	135255993
Reduced:	ON8C26H26 (1)
Stoich.:	AB8C26D26 (1)
Weight, g/mol:	438.191657
ΔH_f, kcal/mol:	129.85
Dipole, Da:	8.48
IP(EA), eV:	-9.32(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

COC(C1CCCC1)C2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)N

DOS

IR

Vibrations