Geometry & MOs

Info

ID:	156012
PubChem CID:	56368753
Reduced:	O3N4C20H28 (1)
Stoich.:	A3B4C20D28 (1)
Weight, g/mol:	439.142659
ΔH_f, kcal/mol:	-82.28
Dipole, Da:	5.13
IP(EA), eV:	-8.9(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(5-nitropyridin-2-yl)piperazin-1-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)CN(C)C(=O)C1=CC(=NC2=C1C(=NN2C(C)(C)C)C)C3CC3

DOS

IR

Vibrations