Geometry & MOs

Info

ID:	86350
PubChem CID:	49884385
Reduced:	BrSO2N3H20C21 (1)
Stoich.:	ABC2D3E20F21 (1)
Weight, g/mol:	481.018531
ΔH_f, kcal/mol:	38.11
Dipole, Da:	4.27
IP(EA), eV:	-8.86(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-prop-2-enyl-5-[(2,3,6-trichlorophenyl)methylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC4=CC=C(C=C4)Br

DOS

IR

Vibrations