Geometry & MOs

Info

ID:	237489
PubChem CID:	92719347
Reduced:	O3N5C26H29 (1)
Stoich.:	A3B5C26D29 (1)
Weight, g/mol:	465.156767
ΔH_f, kcal/mol:	-44.11
Dipole, Da:	1.97
IP(EA), eV:	-8.78(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-methyl-7-(4-methylphenyl)-7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC(=O)CN2C(=C([C@H](N3C2=NC=N3)C4=CC=C(C=C4)C)C(=O)OCC)C

DOS

IR

Vibrations