Geometry & MOs

Info

ID:	86049
PubChem CID:	49881332
Reduced:	ClSO3N4H25C27 (1)
Stoich.:	ABC3D4E25F27 (1)
Weight, g/mol:	552.123419
ΔH_f, kcal/mol:	-15.87
Dipole, Da:	4.3
IP(EA), eV:	-8.83(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-chloro-2,5-dimethoxyphenyl)-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=C(C=C(C=C1)NC(=O)C(C)SC2=NN=C(N2C3=CC=CC=C3)C4(COC5=CC=CC=C5O4)C)Cl

DOS

IR

Vibrations