Geometry & MOs

Info

ID:	343553
PubChem CID:	127266726
Reduced:	O2N7C13H17 (1)
Stoich.:	A2B7C13D17 (1)
Weight, g/mol:	331.175673
ΔH_f, kcal/mol:	65.43
Dipole, Da:	0.83
IP(EA), eV:	-9.06(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[4-(3-amino-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-4-methylpyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NC=C1)N2CCC(CC2)C3=NC(=NN3)N)[N+](=O)[O-]

DOS

IR

Vibrations