Geometry & MOs

Info

ID:	86349
PubChem CID:	49884381
Reduced:	SO3N4C26H30 (1)
Stoich.:	AB3C4D26E30 (1)
Weight, g/mol:	457.04596
ΔH_f, kcal/mol:	-30.6
Dipole, Da:	2.07
IP(EA), eV:	-8.65(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)C(CC)SC2=NN=C(N2CC=C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations