Geometry & MOs

Info

ID:	317794
PubChem CID:	126645774
Reduced:	O3N4C20H22 (1)
Stoich.:	A3B4C20D22 (1)
Weight, g/mol:	426.070652
ΔH_f, kcal/mol:	-18.44
Dipole, Da:	4.61
IP(EA), eV:	-8.91(-0.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCCN1C2=CC=CC=C2N=C1N3CCCC4=C3C=CC(=C4)C(=O)NO

DOS

IR

Vibrations