Geometry & MOs

Info

ID:	142504
PubChem CID:	53045607
Reduced:	ON5C23H23 (1)
Stoich.:	AB5C23D23 (1)
Weight, g/mol:	439.155686
ΔH_f, kcal/mol:	72.97
Dipole, Da:	5.79
IP(EA), eV:	-8.78(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-fluorophenyl)-4-[(5-methyl-2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=NC3=NC(=CC(=O)N3N2)CN4CCC5=CC=CC=C5C4)C

DOS

IR

Vibrations