Geometry & MOs

Info

ID:	86050
PubChem CID:	49881333
Reduced:	ClSN4O5H25C27 (1)
Stoich.:	ABC4D5E25F27 (1)
Weight, g/mol:	507.101955
ΔH_f, kcal/mol:	-72.48
Dipole, Da:	6.59
IP(EA), eV:	-8.26(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC(=C(C=C5OC)Cl)OC

DOS

IR

Vibrations