Geometry & MOs

Info

ID:	141506
PubChem CID:	52885446
Reduced:	FOH8N8C11 (1)
Stoich.:	ABC8D8E11 (1)
Weight, g/mol:	288.088335
ΔH_f, kcal/mol:	121.88
Dipole, Da:	2.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901011
Charge, e:	0

Chem-info

IUPAC name:

1-(4-fluorophenyl)-5-methyl-N-(2H-tetrazol-5-yl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=NN1C2=CC=C(C=C2)F)C(=NC3=NNN=N3)[O-]

DOS

IR

Vibrations