Geometry & MOs

Info

ID:	86216
PubChem CID:	49882978
Reduced:	ClS2O3N4C23H25 (1)
Stoich.:	AB2C3D4E23F25 (1)
Weight, g/mol:	470.144633
ΔH_f, kcal/mol:	-45.14
Dipole, Da:	7.66
IP(EA), eV:	-8.75(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2CC=C)SC(C)C(=O)NC3=C(C=CC(=C3)Cl)C

DOS

IR

Vibrations