Geometry & MOs

Info

ID:	193264
PubChem CID:	78366585
Reduced:	SO2N3C18H27 (1)
Stoich.:	AB2C3D18E27 (1)
Weight, g/mol:	436.115832
ΔH_f, kcal/mol:	-92.58
Dipole, Da:	4.44
IP(EA), eV:	-8.91(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-4-prop-2-enyl-3,3a,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CCCC1CC(=O)NC(N1)SCC(=O)N(C)CC2=CC=CC=C2C

DOS

IR

Vibrations