Geometry & MOs

Info

ID:	253459
PubChem CID:	103118597
Reduced:	ON4H10C15 (1)
Stoich.:	AB4C10D15 (1)
Weight, g/mol:	294.09642
ΔH_f, kcal/mol:	96.2
Dipole, Da:	4.82
IP(EA), eV:	-9.65(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-(2-aminoethyl)-1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazole-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC2=C(C=NN2C=C1)C(=O)C(C#N)C3=CC=NC=C3

DOS

IR

Vibrations