Geometry & MOs

Info

ID:	188126
PubChem CID:	77669884
Reduced:	SO2N5C26H31 (1)
Stoich.:	AB2C5D26E31 (1)
Weight, g/mol:	369.162332
ΔH_f, kcal/mol:	-16.62
Dipole, Da:	2.78
IP(EA), eV:	-8.81(-0.68)
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]propanenitrile

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC(=O)C(C)SC2=NNC3N2C4CCCCC4C(=O)N3CC5=CC=CC=C5

DOS

IR

Vibrations