Geometry & MOs

Info

ID:	276458
PubChem CID:	103823392
Reduced:	BrClSN2O2H8C11 (1)
Stoich.:	ABCD2E2F8G11 (1)
Weight, g/mol:	259.123324
ΔH_f, kcal/mol:	45.05
Dipole, Da:	5.46
IP(EA), eV:	-8.95(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[(4-ethyl-1,2,4-triazol-3-yl)methylamino]methyl]-3-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1NCC2=CSC(=C2)[N+](=O)[O-])Cl)Br

DOS

IR

Vibrations