Geometry & MOs

Info

ID:	84753
PubChem CID:	49869655
Reduced:	SF2O2N4C16H20 (1)
Stoich.:	AB2C2D4E16F20 (1)
Weight, g/mol:	459.180758
ΔH_f, kcal/mol:	-130.12
Dipole, Da:	7.42
IP(EA), eV:	-10.08(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(6-cyclopropylpyridin-3-yl)-N-[3-(4-pyridin-4-yl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=CC=C1)S(=O)(=O)N[C@@H]2C[C@@H](CC(C2)(F)F)N3C=NN=C3

DOS

IR

Vibrations