Geometry & MOs

Info

ID:	86218
PubChem CID:	49882992
Reduced:	ClS2O3N4C20H21 (1)
Stoich.:	AB2C3D4E20F21 (1)
Weight, g/mol:	472.160283
ΔH_f, kcal/mol:	-50.48
Dipole, Da:	9.29
IP(EA), eV:	-8.68(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SC(C)C(=O)NC3=CC=CC=C3Cl

DOS

IR

Vibrations