Geometry & MOs

Info

ID:	237514
PubChem CID:	92719446
Reduced:	F2O3N5H21C23 (1)
Stoich.:	A2B3C5D21E23 (1)
Weight, g/mol:	469.131695
ΔH_f, kcal/mol:	-111.44
Dipole, Da:	3.49
IP(EA), eV:	-9.28(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7R)-4-[2-(3-chloroanilino)-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=NN2[C@H]1C3=CC=C(C=C3)F)CC(=O)NC4=CC=CC=C4F)C

DOS

IR

Vibrations