Geometry & MOs

Info

ID:	343538
PubChem CID:	127266711
Reduced:	SF2N4H12C13 (1)
Stoich.:	AB2C4D12E13 (1)
Weight, g/mol:	317.160023
ΔH_f, kcal/mol:	-6.42
Dipole, Da:	4.01
IP(EA), eV:	-9.44(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=NSC(=N1)NCC2=CC(=C(C(=C2)F)C#N)F

DOS

IR

Vibrations