Geometry & MOs

Info

ID:	68865
PubChem CID:	46509736
Reduced:	FSO2N8H17C23 (1)
Stoich.:	ABC2D8E17F23 (1)
Weight, g/mol:	466.111104
ΔH_f, kcal/mol:	70.71
Dipole, Da:	4.62
IP(EA), eV:	-8.76(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)COC(=O)C3=NN(C(=N3)C4=CC=CS4)C5=CC=C(C=C5)F

DOS

IR

Vibrations