Geometry & MOs

Info

ID:	343552
PubChem CID:	127266725
Reduced:	SO3N4C16H20 (1)
Stoich.:	AB3C4D16E20 (1)
Weight, g/mol:	303.144373
ΔH_f, kcal/mol:	-12.88
Dipole, Da:	3.27
IP(EA), eV:	-9.17(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=NC=C1)N2CCC(CC2)(CC3=NC(=CS3)C)O)[N+](=O)[O-]

DOS

IR

Vibrations