Geometry & MOs

Info

ID:	438241
PubChem CID:	135227935
Reduced:	BrN4C13H15 (1)
Stoich.:	AB4C13D15 (1)
Weight, g/mol:	426.196823
ΔH_f, kcal/mol:	77.26
Dipole, Da:	7.19
IP(EA), eV:	-8.99(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(1-ethyl-5-methyltriazol-4-yl)-1-[(3-fluoropyridin-2-yl)-phenylmethyl]-2-methylbenzimidazole

Drug info:

PubChemData

Smile

CC=NC1=C(C=C(C=C1C)C2=C(N=NN2C)C)Br

DOS

IR

Vibrations