Geometry & MOs

Info

ID:	86207
PubChem CID:	49882833
Reduced:	SN2O2C10H11 (2)
Stoich.:	AB2C2D10E11 (2)
Weight, g/mol:	436.123898
ΔH_f, kcal/mol:	-72.93
Dipole, Da:	5.37
IP(EA), eV:	-8.16(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(benzenesulfonylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)OC)SC2=NN=C(N2C)CS(=O)(=O)C3=CC=CC=C3

DOS

IR

Vibrations