Geometry & MOs

Info

ID:

170107

PubChem CID:

75197573

Reduced:

N3S3O5H17C18 (1)

Stoich.:

A3B3C5D17E18 (1)

Weight, g/mol:

470.190023

ΔHf, kcal/mol:

-140.3

Dipole, Da:

8.33

IP(EA), eV:

 -9.08(-1.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[1-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylsulfanyl]-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

CC1=CC(=CC(=C1C)NC(=O)CN2C(=O)C(=CC3=CC=CS3)SC2=O)S(=O)(=O)N

DOS

IR

Vibrations