Geometry & MOs

Info

ID:	132853
PubChem CID:	51432928
Reduced:	SO2N7C18H25 (1)
Stoich.:	AB2C7D18E25 (1)
Weight, g/mol:	402.183795
ΔH_f, kcal/mol:	-6.7
Dipole, Da:	6.32
IP(EA), eV:	-9.05(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-methyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

CC(C)N1C(=CC=N1)NC(=O)CSC2=NN=C3N2C4CCCCC4C(=O)N3C

DOS

IR

Vibrations