Geometry & MOs

Info

ID:	86396
PubChem CID:	49884896
Reduced:	SCl2N3O3H19C25 (1)
Stoich.:	AB2C3D3E19F25 (1)
Weight, g/mol:	522.112854
ΔH_f, kcal/mol:	3.67
Dipole, Da:	5.43
IP(EA), eV:	-8.85(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-chloro-4-methoxyphenyl)-2-[[5-(3-methyl-2H-1,4-benzodioxin-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)C5=C(C=C(C=C5)Cl)Cl

DOS

IR

Vibrations