Geometry & MOs

Info

ID:	429524
PubChem CID:	135169573
Reduced:	OSN5C23H23 (1)
Stoich.:	ABC5D23E23 (1)
Weight, g/mol:	510.118271
ΔH_f, kcal/mol:	107.11
Dipole, Da:	2.42
IP(EA), eV:	-8.72(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-chloro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1-[1-isoquinolin-8-yl-5-(trifluoromethyl)pyrazol-4-yl]propan-1-one

Drug info:

PubChemData

Smile

C/C(=C\C1=C(C(=NC=C1)NC2=C(C(=CS2)C3=CC=CC=C3)C#N)N=C)/CNCCO

DOS

IR

Vibrations