Geometry & MOs

Info

ID:	317844
PubChem CID:	126646394
Reduced:	ClNSF3O4C30H35 (1)
Stoich.:	ABCD3E4F30G35 (1)
Weight, g/mol:	429.074797
ΔH_f, kcal/mol:	-289.43
Dipole, Da:	11.96
IP(EA), eV:	-9.04(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2,6-difluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]benzoate

Drug info:

PubChemData

Smile

CC(C1=C(C=C(C=C1)OCCCN(CC2=C(C(=CC=C2)C(F)(F)F)Cl)CC(C)(C)C3=CC=CC=C3)S(=O)(=O)C)O

DOS

IR

Vibrations