Geometry & MOs

Info

ID:	442813
PubChem CID:	135256366
Reduced:	FO3N8H25C29 (1)
Stoich.:	AB3C8D25E29 (1)
Weight, g/mol:	520.269908
ΔH_f, kcal/mol:	46.35
Dipole, Da:	6.05
IP(EA), eV:	-9.01(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCC1=CC=CC(=N1)CN=C/C(=N\N)/C2=NC(=NC(=C2)C3=CC=CC(=C3F)C#N)NC(=O)COC4=CC=CC=C4

DOS

IR

Vibrations