Geometry & MOs

Info

ID:	120815
PubChem CID:	50745638
Reduced:	FON4C21H21 (1)
Stoich.:	ABC4D21E21 (1)
Weight, g/mol:	386.154289
ΔH_f, kcal/mol:	4.77
Dipole, Da:	5.66
IP(EA), eV:	-9.36(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(2-ethylphenyl)-1-(4-fluorophenyl)-5-phenyl-1,2,4-triazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)C2=NN(C(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)F

DOS

IR

Vibrations