Geometry & MOs

Info

ID:	68843
PubChem CID:	46509347
Reduced:	ClSN3O3H14C21 (1)
Stoich.:	ABC3D3E14F21 (1)
Weight, g/mol:	446.141262
ΔH_f, kcal/mol:	24.74
Dipole, Da:	4.81
IP(EA), eV:	-9.41(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=NC(=N2)C(=O)OCC(=O)C3=CC=C(C=C3)Cl)C4=CC=CS4

DOS

IR

Vibrations