Geometry & MOs

Info

ID:	86401
PubChem CID:	49885123
Reduced:	ClSN4O4C24H27 (1)
Stoich.:	ABC4D4E24F27 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	-83.17
Dipole, Da:	9.17
IP(EA), eV:	-8.56(-0.73)
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-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC(=C(C=C1)OC)Cl)SC2=NN=C(N2CC)C3C(OC4=CC=CC=C4O3)C

DOS

IR

Vibrations