Geometry & MOs

Info

ID:	85982
PubChem CID:	49880799
Reduced:	SO3N4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	424.156912
ΔH_f, kcal/mol:	-51.56
Dipole, Da:	1.65
IP(EA), eV:	-8.69(-0.13)
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,N-diethylacetamide

Drug info:

PubChemData

Smile

CC1(COC2=CC=CC=C2O1)C3=NN=C(N3C)SCC(=O)N4CCCC4

DOS

IR

Vibrations