Geometry & MOs

Info

ID:	442706
PubChem CID:	135255906
Reduced:	FO2N7H22C23 (1)
Stoich.:	AB2C7D22E23 (1)
Weight, g/mol:	440.207307
ΔH_f, kcal/mol:	2.51
Dipole, Da:	4.48
IP(EA), eV:	-9.3(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(6-tert-butylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methoxybenzonitrile

Drug info:

PubChemData

Smile

CC(C)(CC(=O)O)C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC(=CC=C4)F)N

DOS

IR

Vibrations