Geometry & MOs

Info

ID:	85998
PubChem CID:	49880924
Reduced:	ClSO3N4C23H23 (1)
Stoich.:	ABC3D4E23F23 (1)
Weight, g/mol:	444.125612
ΔH_f, kcal/mol:	-19.69
Dipole, Da:	6.11
IP(EA), eV:	-8.8(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC(C(=O)NC1=CC=C(C=C1)Cl)SC2=NN=C(N2CC=C)C3COC4=CC=CC=C4O3

DOS

IR

Vibrations