Geometry & MOs

Info

ID:	120983
PubChem CID:	50752611
Reduced:	FS2O3N5C21H24 (1)
Stoich.:	AB2C3D5E21F24 (1)
Weight, g/mol:	459.22704
ΔH_f, kcal/mol:	-92.29
Dipole, Da:	5.38
IP(EA), eV:	-8.94(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C)CN(C3=CC=C(C=C3)F)S(=O)(=O)C)C

DOS

IR

Vibrations