Geometry & MOs

Info

ID:	56646
PubChem CID:	17504458
Reduced:	OSN2C10H15 (2)
Stoich.:	ABC2D10E15 (2)
Weight, g/mol:	442.149718
ΔH_f, kcal/mol:	-40.65
Dipole, Da:	6.15
IP(EA), eV:	-8.4(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCN(CN1C(=S)N(C(=N1)C2=CC=C(C=C2)C(C)(C)C)C)C3CCS(=O)(=O)C3

DOS

IR

Vibrations