Geometry & MOs

Info

ID:	208067
PubChem CID:	80489471
Reduced:	BrClSN3H7C9 (1)
Stoich.:	ABCD3E7F9 (1)
Weight, g/mol:	227.037401
ΔH_f, kcal/mol:	81.54
Dipole, Da:	5.9
IP(EA), eV:	-9.33(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(5-chloro-2-fluorophenyl)-1,2,4-triazole-3,4-diamine

Drug info:

PubChemData

Smile

CSC(=NC1=CC(=C(C=C1)Cl)Br)NC#N

DOS

IR

Vibrations