Geometry & MOs

Info

ID:	86004
PubChem CID:	49880966
Reduced:	ClSO2N3H18C23 (1)
Stoich.:	ABC2D3E18F23 (1)
Weight, g/mol:	450.172562
ΔH_f, kcal/mol:	50.95
Dipole, Da:	6.55
IP(EA), eV:	-8.84(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(OC2=CC=CC=C2O1)C3=NN=C(N3C4=CC=CC=C4)SCC5=CC=CC=C5Cl

DOS

IR

Vibrations