Geometry & MOs

Info

ID:	56645
PubChem CID:	17487303
Reduced:	ClN2O4C19H21 (1)
Stoich.:	AB2C4D19E21 (1)
Weight, g/mol:	422.181019
ΔH_f, kcal/mol:	-144.98
Dipole, Da:	3.65
IP(EA), eV:	-8.99(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4-tert-butylphenyl)-2-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-4-methyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)C)C)C(=O)NCC2=CC3=C(C(=C2)Cl)OCCCO3

DOS

IR

Vibrations