Geometry & MOs

Info

ID:	250736
PubChem CID:	103098701
Reduced:	BrN7C9H14 (1)
Stoich.:	AB7C9D14 (1)
Weight, g/mol:	319.98844
ΔH_f, kcal/mol:	72.39
Dipole, Da:	4.49
IP(EA), eV:	-8.88(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-amine

Drug info:

PubChemData

Smile

CC(C)CN1C(=NC=N1)CN2C(=NC(=N2)N)Br

DOS

IR

Vibrations