Geometry & MOs

Info

ID:	317769
PubChem CID:	126645714
Reduced:	F3O3N7H12C18 (1)
Stoich.:	A3B3C7D12E18 (1)
Weight, g/mol:	378.093975
ΔH_f, kcal/mol:	-92.1
Dipole, Da:	8.94
IP(EA), eV:	-9.3(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]amino]methyl]benzoic acid

Drug info:

PubChemData

Smile

CN(C1=CC=C(C=C1)C(=O)N=[N+]=[N-])C(=O)C2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations