Geometry & MOs

Info

ID:	442752
PubChem CID:	135256096
Reduced:	N2O3F6C18H20 (1)
Stoich.:	A2B3C6D18E20 (1)
Weight, g/mol:	396.181093
ΔH_f, kcal/mol:	-432.23
Dipole, Da:	5.24
IP(EA), eV:	-10.38(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[(6-propylpyridin-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C1CN(CCC12CC(C2)C3=CN=C(C=C3)C(F)(F)F)C(=O)O[C@H](CO)C(F)(F)F

DOS

IR

Vibrations