Geometry & MOs

Info

ID:	86461
PubChem CID:	49885830
Reduced:	ClSN3O3H22C25 (1)
Stoich.:	ABC3D3E22F25 (1)
Weight, g/mol:	493.12269
ΔH_f, kcal/mol:	5.25
Dipole, Da:	7.29
IP(EA), eV:	-8.81(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(4-chlorophenoxy)propylsulfanyl]-5-(2-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCCOC5=CC=C(C=C5)Cl

DOS

IR

Vibrations