Geometry & MOs

Info

ID:

237498

PubChem CID:

92719385

Reduced:

ClO3N5C25H26 (1)

Stoich.:

AB3C5D25E26 (1)

Weight, g/mol:

479.172417

ΔHf, kcal/mol:

-49.91

Dipole, Da:

3.48

IP(EA), eV:

 -8.96(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(3-chloro-4-methylanilino)-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)C)Cl)C

DOS

IR

Vibrations