Geometry & MOs

Info

ID:	141961
PubChem CID:	52959277
Reduced:	ClSO2N4H19C23 (1)
Stoich.:	ABC2D4E19F23 (1)
Weight, g/mol:	429.115855
ΔH_f, kcal/mol:	80.91
Dipole, Da:	5.09
IP(EA), eV:	-9.1(-1.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-[(5-methyl-4H-1,2,4-triazol-4-ium-3-yl)sulfanyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)/N=C\2/C(=NCC3=CC=CC=C3Cl)N=C4C=CC=CC4=N2)C

DOS

IR

Vibrations