Geometry & MOs

Info

ID:	237522
PubChem CID:	92719465
Reduced:	FO3N5C25H26 (1)
Stoich.:	AB3C5D25E26 (1)
Weight, g/mol:	449.186318
ΔH_f, kcal/mol:	-80.73
Dipole, Da:	2.29
IP(EA), eV:	-8.99(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=O)CN2C(=C([C@H](N3C2=NC=N3)C4=CC=C(C=C4)F)C(=O)OCC)C

DOS

IR

Vibrations