Geometry & MOs

Info

ID:	207343
PubChem CID:	80383040
Reduced:	BrCl2F2H9C14 (1)
Stoich.:	AB2C2D9E14 (1)
Weight, g/mol:	238.179361
ΔH_f, kcal/mol:	-72.95
Dipole, Da:	2.16
IP(EA), eV:	-9.73(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-N-(2,4,4-trimethylpentan-2-yl)-1H-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)F)CC(C2=C(C=C(C=C2)Cl)Cl)Br)F

DOS

IR

Vibrations