Geometry & MOs

Info

ID:	123201
PubChem CID:	50837056
Reduced:	ClSO2N5C22H22 (1)
Stoich.:	ABC2D5E22F22 (1)
Weight, g/mol:	439.147824
ΔH_f, kcal/mol:	-3.06
Dipole, Da:	7.11
IP(EA), eV:	-8.97(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[1-[(2-fluorophenyl)methylsulfanyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]-N-propan-2-ylpropanamide

Drug info:

PubChemData

Smile

CC(C)NC(=O)CCN1C(=O)C2=CC=CC=C2N3C1=NN=C3SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations