Geometry & MOs

Info

ID:	429905
PubChem CID:	135169959
Reduced:	F3N8C25H25 (1)
Stoich.:	A3B8C25D25 (1)
Weight, g/mol:	507.137905
ΔH_f, kcal/mol:	35.58
Dipole, Da:	5.48
IP(EA), eV:	-8.74(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-cyano-6-(triazol-2-yl)-1,2-dihydropyridin-3-yl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(N=C1N2N=CC=N2)C)NCC3=C(N(N=C3)C4=CC=CC(=C4/C=C\NC)C=C)C(F)(F)F

DOS

IR

Vibrations