Geometry & MOs

Info

ID:	207663
PubChem CID:	80434549
Reduced:	N3C17H21 (1)
Stoich.:	A3B17C21 (1)
Weight, g/mol:	230.035924
ΔH_f, kcal/mol:	67.61
Dipole, Da:	4.76
IP(EA), eV:	-8.49(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(3-chloro-1,2,4-triazol-4-yl)isoquinoline

Drug info:

PubChemData

Smile

C1CNC(CN(C1)C2=CC=CC3=C2C=NC=C3)C4CC4

DOS

IR

Vibrations