Geometry & MOs

Info

ID:	120986
PubChem CID:	50752734
Reduced:	ClFO3N5H23C24 (1)
Stoich.:	ABC3D5E23F24 (1)
Weight, g/mol:	483.147345
ΔH_f, kcal/mol:	-86.45
Dipole, Da:	1.27
IP(EA), eV:	-9.05(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-7-(4-fluorophenyl)-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C2=NC=NN2C1C3=CC=C(C=C3)F)CC(=O)NC4=CC(=C(C=C4)C)Cl)C

DOS

IR

Vibrations