Geometry & MOs

Info

ID:	86466
PubChem CID:	49885914
Reduced:	OS2N4C19H20 (1)
Stoich.:	AB2C4D19E20 (1)
Weight, g/mol:	534.14924
ΔH_f, kcal/mol:	54.94
Dipole, Da:	4.08
IP(EA), eV:	-8.98(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=NN=C1SCC(=O)NCC2=CC=CC=C2)CSC3=CC=CC=C3

DOS

IR

Vibrations