Geometry & MOs

Info

ID:	424673
PubChem CID:	135123572
Reduced:	SF3N4O5C30H39 (1)
Stoich.:	AB3C4D5E30F39 (1)
Weight, g/mol:	258.95567
ΔH_f, kcal/mol:	-304.29
Dipole, Da:	7.18
IP(EA), eV:	-8.65(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-1-(2,4-difluorophenyl)-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC1CC2=C(C=C(C=C2)C(F)(F)F)S(N(C1)CC3=C(C=CC(=C3)C(C(C)(C)C(=O)O)OCC4=CN(N=N4)CC)C)(O)O

DOS

IR

Vibrations