Geometry & MOs

Info

ID:	56626
PubChem CID:	17487237
Reduced:	N3O4C22H25 (1)
Stoich.:	A3B4C22D25 (1)
Weight, g/mol:	442.149718
ΔH_f, kcal/mol:	-113.63
Dipole, Da:	2.91
IP(EA), eV:	-7.97(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C2CN(CCC2=C1)CN3C(=O)C4=C(C3=O)C(=CC=C4)N)OCC

DOS

IR

Vibrations