Geometry & MOs

Info

ID:	237488
PubChem CID:	92719342
Reduced:	O4N5C22H27 (1)
Stoich.:	A4B5C22D27 (1)
Weight, g/mol:	459.22704
ΔH_f, kcal/mol:	-96.09
Dipole, Da:	0.89
IP(EA), eV:	-9.08(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7R)-4-[2-(4-ethylanilino)-2-oxoethyl]-5-methyl-7-(4-methylphenyl)-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)C)CC(=O)N4CCOCC4)C

DOS

IR

Vibrations