Geometry & MOs

Info

ID:	446143
PubChem CID:	135272710
Reduced:	N5C13H21 (1)
Stoich.:	A5B13C21 (1)
Weight, g/mol:	400.156021
ΔH_f, kcal/mol:	57.09
Dipole, Da:	4.84
IP(EA), eV:	-9.55(0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

CC(C)(CCC(C)(C)N1C=NC=N1)N2C=CC=N2

DOS

IR

Vibrations