Geometry & MOs

Info

ID:	86410
PubChem CID:	49885339
Reduced:	SN4O5C23H26 (1)
Stoich.:	AB4C5D23E26 (1)
Weight, g/mol:	445.04596
ΔH_f, kcal/mol:	-105.42
Dipole, Da:	6.95
IP(EA), eV:	-8.37(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-bromophenyl)methylsulfanyl]-4-ethyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)OC)OC)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations