Geometry & MOs

Info

ID:	429953
PubChem CID:	135170008
Reduced:	ClISN3H11C17 (1)
Stoich.:	ABCD3E11F17 (1)
Weight, g/mol:	514.124419
ΔH_f, kcal/mol:	103.75
Dipole, Da:	2.99
IP(EA), eV:	-8.99(-2.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1-amino-1,2-dihydroisoquinolin-4-yl)-N-[5-chloro-2-methyl-4-(triazol-2-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC2=C(C=CN=C12)Cl)C3=CN(C4=C3C=CC=N4)SI

DOS

IR

Vibrations