Geometry & MOs

Info

ID:	68100
PubChem CID:	46507751
Reduced:	O2N6C13H14 (1)
Stoich.:	A2B6C13D14 (1)
Weight, g/mol:	435.116524
ΔH_f, kcal/mol:	80.1
Dipole, Da:	13.14
IP(EA), eV:	-7.78(-1.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

Drug info:

PubChemData

Smile

CNC\1=NN=C(/C1=C/2\N=C(NO2)C3=CC=C(C=C3)OC)N

DOS

IR

Vibrations