Geometry & MOs

Info

ID:	446140
PubChem CID:	135272697
Reduced:	FN7H18C20 (1)
Stoich.:	AB7C18D20 (1)
Weight, g/mol:	396.181093
ΔH_f, kcal/mol:	96.79
Dipole, Da:	4.68
IP(EA), eV:	-9.14(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-amino-6-[1-[(6-ethylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile

Drug info:

PubChemData

Smile

CCC1=NC(=CC=C1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC=C4F)N

DOS

IR

Vibrations