Geometry & MOs

Info

ID:	56325
PubChem CID:	17425103
Reduced:	OSF3N4C16H17 (1)
Stoich.:	ABC3D4E16F17 (1)
Weight, g/mol:	404.105545
ΔH_f, kcal/mol:	-140.75
Dipole, Da:	1.62
IP(EA), eV:	-8.83(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

11-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

C1CN(CCN1CC(=O)NC2=CC=CC=C2C(F)(F)F)C3=NC=CS3

DOS

IR

Vibrations