Geometry & MOs

Info

ID:	343555
PubChem CID:	127266728
Reduced:	O2N7C13H17 (1)
Stoich.:	A2B7C13D17 (1)
Weight, g/mol:	317.160023
ΔH_f, kcal/mol:	64.23
Dipole, Da:	5.04
IP(EA), eV:	-8.95(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=NC=C1)N2CCCC(C2)C3=NC(=NN3)N)[N+](=O)[O-]

DOS

IR

Vibrations