Geometry & MOs

Info

ID:	56627
PubChem CID:	17487244
Reduced:	OSN2C11H13 (2)
Stoich.:	ABC2D11E13 (2)
Weight, g/mol:	414.118418
ΔH_f, kcal/mol:	2.51
Dipole, Da:	3.49
IP(EA), eV:	-8.47(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[benzyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-phenyl-1,2,4-triazole-3-thione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NN(C(=S)N2C)CN(CC3=CC=CC=C3)C4CCS(=O)(=O)C4

DOS

IR

Vibrations