Geometry & MOs

Info

ID:	237441
PubChem CID:	92719230
Reduced:	F3O3N5H22C24 (1)
Stoich.:	A3B3C5D22E24 (1)
Weight, g/mol:	435.170668
ΔH_f, kcal/mol:	-180.81
Dipole, Da:	5.18
IP(EA), eV:	-9.37(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-7-phenyl-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=CC=C3)CC(=O)NC4=CC=CC(=C4)C(F)(F)F)C

DOS

IR

Vibrations