Geometry & MOs

Info

ID:	86142
PubChem CID:	49882148
Reduced:	OS2N4C21H24 (1)
Stoich.:	AB2C4D21E24 (1)
Weight, g/mol:	411.161663
ΔH_f, kcal/mol:	38.8
Dipole, Da:	1.83
IP(EA), eV:	-8.81(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-ethylphenoxy)ethylsulfanyl]-4-methyl-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=CC=C1)SC2=NN=C(N2CC)CSC3=CC=CC=C3

DOS

IR

Vibrations