Geometry & MOs

Info

ID:	123200
PubChem CID:	50837055
Reduced:	SN3O3H21C24 (1)
Stoich.:	AB3C3D21E24 (1)
Weight, g/mol:	455.118274
ΔH_f, kcal/mol:	-9.51
Dipole, Da:	4.05
IP(EA), eV:	-8.64(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CSC(=N2)C3=CC=CN3CC(=O)NCC4=CC5=C(C=C4)OCO5

DOS

IR

Vibrations