Geometry & MOs

Info

ID:	429483
PubChem CID:	135169532
Reduced:	SO2N5C14H15 (1)
Stoich.:	AB2C5D14E15 (1)
Weight, g/mol:	519.174291
ΔH_f, kcal/mol:	13.65
Dipole, Da:	2.93
IP(EA), eV:	-8.21(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(azetidin-2-yl)isoquinolin-5-yl]-N-[5-methyl-6-(triazol-2-yl)pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CNC1=NC2=C(C=C(C=C2S1)OCC3=NC(=NC=C3)N)OC

DOS

IR

Vibrations