Geometry & MOs

Info

ID:	443938
PubChem CID:	135260619
Reduced:	O3N8H28C32 (1)
Stoich.:	A3B8C28D32 (1)
Weight, g/mol:	438.191657
ΔH_f, kcal/mol:	112.09
Dipole, Da:	8.42
IP(EA), eV:	-9.05(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1COCC2=CC=CC(=N2)CN3C=C(N=N3)C4=NC(=NC(=C4)C5=CC=CC(=C5)C#N)NC(=O)COC6=CC=CC=C6

DOS

IR

Vibrations