Geometry & MOs

Info

ID:	285056
PubChem CID:	104093759
Reduced:	BrClF3N3H10C12 (1)
Stoich.:	ABC3D3E10F12 (1)
Weight, g/mol:	240.089022
ΔH_f, kcal/mol:	-92.53
Dipole, Da:	4.09
IP(EA), eV:	-9.84(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[4-(3-chloropropyl)triazol-1-yl]methyl]-4-methyl-1,2,4-triazole

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1N2C=C(N=N2)CCCCl)C(F)(F)F)Br

DOS

IR

Vibrations