Geometry & MOs

Info

ID:	86452
PubChem CID:	49885725
Reduced:	ClSO3N4H21C25 (1)
Stoich.:	ABC3D4E21F25 (1)
Weight, g/mol:	506.117939
ΔH_f, kcal/mol:	3.72
Dipole, Da:	4.92
IP(EA), eV:	-8.91(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC(=O)NC5=CC=CC=C5Cl

DOS

IR

Vibrations