Geometry & MOs

Info

ID:	86070
PubChem CID:	49881603
Reduced:	ClS2O3N4C21H23 (1)
Stoich.:	AB2C3D4E21F23 (1)
Weight, g/mol:	444.092597
ΔH_f, kcal/mol:	-37.78
Dipole, Da:	8.15
IP(EA), eV:	-8.27(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[(4-methylphenyl)sulfanylmethyl]-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)SCC2=NN=C(N2C)SCC(=O)NC3=CC(=C(C=C3OC)Cl)OC

DOS

IR

Vibrations