Geometry & MOs

Info

ID:	446172
PubChem CID:	135272929
Reduced:	ON8C24H24 (1)
Stoich.:	AB8C24D24 (1)
Weight, g/mol:	480.238608
ΔH_f, kcal/mol:	132.17
Dipole, Da:	6.71
IP(EA), eV:	-9.01(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[(6-propan-2-ylpyridin-2-yl)methyl]triazol-4-yl]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)NCCOC

DOS

IR

Vibrations