Geometry & MOs

Info

ID:	227637
PubChem CID:	87562145
Reduced:	ClON2F3C24H26 (1)
Stoich.:	ABC2D3E24F26 (1)
Weight, g/mol:	350.116761
ΔH_f, kcal/mol:	-171.47
Dipole, Da:	5.54
IP(EA), eV:	-8.49(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(cyclobutadienyl)-6-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]benzaldehyde

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C(C23CCC(CC2)CN3C)N(C=O)C4=CC=CC(=C4Cl)C(F)(F)F

DOS

IR

Vibrations