Geometry & MOs

Info

ID:	188125
PubChem CID:	77669836
Reduced:	SN2O2C17H20 (1)
Stoich.:	AB2C2D17E20 (1)
Weight, g/mol:	477.219846
ΔH_f, kcal/mol:	-28.67
Dipole, Da:	3.7
IP(EA), eV:	-8.32(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-benzyl-5-oxo-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-methylphenyl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)C=CC(=O)OCC2=CC=C(C=C2)SC

DOS

IR

Vibrations