Geometry & MOs

Info

ID:	331735
PubChem CID:	127250019
Reduced:	O2F3N6C21H21 (1)
Stoich.:	A2B3C6D21E21 (1)
Weight, g/mol:	419.232125
ΔH_f, kcal/mol:	-119.25
Dipole, Da:	12.92
IP(EA), eV:	-9.87(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[2-[6-[(2-methylphenyl)methyl]pyridin-2-yl]morpholin-4-yl]propan-1-one

Drug info:

PubChemData

Smile

C1COC(CN1C(=O)CCN2C=NN=N2)C3=CC=CC(=N3)CC4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations