Geometry & MOs

Info

ID:	285055
PubChem CID:	104093755
Reduced:	BrClN3C12H13 (1)
Stoich.:	ABC3D12E13 (1)
Weight, g/mol:	366.96987
ΔH_f, kcal/mol:	54.99
Dipole, Da:	2.91
IP(EA), eV:	-9.45(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-bromo-3-(trifluoromethyl)phenyl]-4-(3-chloropropyl)triazole

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C=C(N=N2)CCCCl)Br

DOS

IR

Vibrations