Geometry & MOs

Info

ID:	86405
PubChem CID:	49885253
Reduced:	SN4O5C24H26 (1)
Stoich.:	AB4C5D24E26 (1)
Weight, g/mol:	317.119798
ΔH_f, kcal/mol:	-82.91
Dipole, Da:	5.37
IP(EA), eV:	-8.94(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-ethyl-3-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3CC=C)SCC(=O)NC4=C(C=C(C=C4)OC)OC

DOS

IR

Vibrations