Geometry & MOs

Info

ID:	237508
PubChem CID:	92719421
Reduced:	F2O3N5H23C24 (1)
Stoich.:	A2B3C5D23E24 (1)
Weight, g/mol:	467.176896
ΔH_f, kcal/mol:	-121.18
Dipole, Da:	1.52
IP(EA), eV:	-9.2(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (7S)-4-[2-(2,4-difluoroanilino)-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=C(C=C(C=C4)F)F)C

DOS

IR

Vibrations