Geometry & MOs

Info

ID:	151639
PubChem CID:	56242111
Reduced:	O2F4N5H21C22 (1)
Stoich.:	A2B4C5D21E22 (1)
Weight, g/mol:	447.168223
ΔH_f, kcal/mol:	-196.86
Dipole, Da:	4.94
IP(EA), eV:	-9.11(-1.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=O)NCC(C)C)NC(=O)C2=C(N(N=N2)C3=CC=C(C=C3)F)C(F)(F)F

DOS

IR

Vibrations