Geometry & MOs

Info

ID:	446801
PubChem CID:	135277804
Reduced:	O2N5C12H15 (1)
Stoich.:	A2B5C12D15 (1)
Weight, g/mol:	453.154938
ΔH_f, kcal/mol:	13.11
Dipole, Da:	2.86
IP(EA), eV:	-8.93(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[3-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]phenyl]-2-oxoacetate

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1CCCN1C2=CC=CC(=N2)CN=[N+]=[N-]

DOS

IR

Vibrations