Geometry & MOs

Info

ID:	67437
PubChem CID:	46506477
Reduced:	BrFOCl2N5H13C17 (1)
Stoich.:	ABCD2E5F13G17 (1)
Weight, g/mol:	456.95081
ΔH_f, kcal/mol:	-1.27
Dipole, Da:	4.07
IP(EA), eV:	-9.5(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[(4-bromo-2-fluorophenyl)methyl]-N-(3,4-dichlorophenyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Cl)CNC(=O)C2=C(N(N=N2)CC3=C(C=C(C=C3)Br)F)N

DOS

IR

Vibrations