Geometry & MOs

Info

ID:	427188
PubChem CID:	135155987
Reduced:	FSO4N5H16C17 (1)
Stoich.:	ABC4D5E16F17 (1)
Weight, g/mol:	528.103684
ΔH_f, kcal/mol:	-90.61
Dipole, Da:	4.05
IP(EA), eV:	-8.69(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=N1)F)S(=O)(=O)NC2=CC3=C(N=C2)OCCN4C3=CC=N4

DOS

IR

Vibrations