Geometry & MOs

Info

ID:	86043
PubChem CID:	49881217
Reduced:	SCl2O3N4H22C23 (1)
Stoich.:	AB2C3D4E22F23 (1)
Weight, g/mol:	415.135448
ΔH_f, kcal/mol:	-28.91
Dipole, Da:	7.12
IP(EA), eV:	-8.97(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-phenyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CC(C(=O)NC1=C(C=CC(=C1)Cl)Cl)SC2=NN=C(N2CC=C)C3(COC4=CC=CC=C4O3)C

DOS

IR

Vibrations