Geometry & MOs

Info

ID:	86085
PubChem CID:	49881730
Reduced:	OS2N4C22H30 (1)
Stoich.:	AB2C4D22E30 (1)
Weight, g/mol:	456.092597
ΔH_f, kcal/mol:	7.21
Dipole, Da:	6.3
IP(EA), eV:	-9.03(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2CC=C)SC(C)C(=O)NC3CCCCC3

DOS

IR

Vibrations