Geometry & MOs

Info

ID:	84903
PubChem CID:	49870613
Reduced:	ON6H20C23 (1)
Stoich.:	AB6C20D23 (1)
Weight, g/mol:	450.141594
ΔH_f, kcal/mol:	115.71
Dipole, Da:	7.43
IP(EA), eV:	-9.13(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-[5-(trifluoromethyl)pyridin-3-yl]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]1N2C=NN=C2C3=CC(=CC=C3)NC(=O)C4=NC=CC(=C4)C5=CN=CC=C5

DOS

IR

Vibrations