Geometry & MOs

Info

ID:	237495
PubChem CID:	92719365
Reduced:	BrO3N5C24H24 (1)
Stoich.:	AB3C5D24E24 (1)
Weight, g/mol:	509.10625
ΔH_f, kcal/mol:	-27.3
Dipole, Da:	5.02
IP(EA), eV:	-9.13(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(4-bromoanilino)-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)NC4=CC=C(C=C4)Br)C

DOS

IR

Vibrations