Geometry & MOs

Info

ID:	317717
PubChem CID:	126645356
Reduced:	N2F3O4H21C22 (1)
Stoich.:	A2B3C4D21E22 (1)
Weight, g/mol:	393.068488
ΔH_f, kcal/mol:	-269.12
Dipole, Da:	3.73
IP(EA), eV:	-8.86(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-nitro-N-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]benzamide

Drug info:

PubChemData

Smile

CC1(C(=O)N(C2=C(O1)C=C(C=C2)C(F)(F)F)C3=CC=CC(=C3)N4CC(C4)C(=O)OC)C

DOS

IR

Vibrations