Geometry & MOs

Info

ID:	67878
PubChem CID:	46507351
Reduced:	FSN2O3H21C23 (1)
Stoich.:	ABC2D3E21F23 (1)
Weight, g/mol:	445.135031
ΔH_f, kcal/mol:	-112.66
Dipole, Da:	6.51
IP(EA), eV:	-9.2(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazoline-8-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CN2C3=CC=CC=C3S(=O)(=O)N(C2=O)C4=CC(=C(C=C4)C)F)C

DOS

IR

Vibrations