Geometry & MOs

Info

ID:	86228
PubChem CID:	49883164
Reduced:	BrO2S2N3C20H20 (1)
Stoich.:	AB2C2D3E20F20 (1)
Weight, g/mol:	556.135131
ΔH_f, kcal/mol:	22.39
Dipole, Da:	3.31
IP(EA), eV:	-8.92(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-(3-methyl-1H-benzimidazol-2-ylidene)-4-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-oxobutanenitrile

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2CC=C)SCC3=CC(=CC=C3)Br

DOS

IR

Vibrations