Geometry & MOs

Info

ID:	237515
PubChem CID:	92719447
Reduced:	ClFO3N5H21C23 (1)
Stoich.:	ABC3D5E21F23 (1)
Weight, g/mol:	449.186318
ΔH_f, kcal/mol:	-78.57
Dipole, Da:	2.1
IP(EA), eV:	-9.34(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N(C2=NC=NN2[C@@H]1C3=CC=C(C=C3)F)CC(=O)NC4=CC(=CC=C4)Cl)C

DOS

IR

Vibrations