Geometry & MOs

Info

ID:	56326
PubChem CID:	17425105
Reduced:	SO2N6H16C20 (1)
Stoich.:	AB2C6D16E20 (1)
Weight, g/mol:	371.110376
ΔH_f, kcal/mol:	45.87
Dipole, Da:	5.04
IP(EA), eV:	-8.84(-1.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C2=CC=CC=C2N3C1=NN=C3CN4C=NC5=C(C4=O)C6=C(S5)CCC6

DOS

IR

Vibrations