Geometry & MOs

Info

ID:	85951
PubChem CID:	49880515
Reduced:	SO3N4H24C27 (1)
Stoich.:	AB3C4D24E27 (1)
Weight, g/mol:	371.110376
ΔH_f, kcal/mol:	13.41
Dipole, Da:	2.22
IP(EA), eV:	-8.83(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(2-fluorophenyl)methylsulfanyl]-4-methyl-5-(3-methyl-2H-1,4-benzodioxin-3-yl)-1,2,4-triazole

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2N(C1)C(=O)CSC3=NN=C(N3C4=CC=CC=C4)C5COC6=CC=CC=C6O5

DOS

IR

Vibrations