Geometry & MOs

Info

ID:	86235
PubChem CID:	49883248
Reduced:	Cl2S2O3N4H20C21 (1)
Stoich.:	A2B2C3D4E20F21 (1)
Weight, g/mol:	472.160283
ΔH_f, kcal/mol:	-32.71
Dipole, Da:	9.68
IP(EA), eV:	-8.96(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2,5-dimethylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2CC=C)SCC(=O)NC3=C(C=CC=C3Cl)Cl

DOS

IR

Vibrations