Geometry & MOs

Info

ID:	172173
PubChem CID:	75475348
Reduced:	ClSN2O3H13C15 (1)
Stoich.:	ABC2D3E13F15 (1)
Weight, g/mol:	317.160023
ΔH_f, kcal/mol:	-44.62
Dipole, Da:	3.69
IP(EA), eV:	-9.8(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-methyl-3-nitropyridin-2-yl)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazine

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)CNS(=O)(=O)C2=C(C=C(C=C2)C#N)Cl)CO

DOS

IR

Vibrations