Geometry & MOs

Info

ID:	125528
PubChem CID:	50927867
Reduced:	SO2N6H16C19 (1)
Stoich.:	AB2C6D16E19 (1)
Weight, g/mol:	402.19032
ΔH_f, kcal/mol:	42.11
Dipole, Da:	2.98
IP(EA), eV:	-8.98(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

diethyl 1-[1-(4-ethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=NC=NN4

DOS

IR

Vibrations