Geometry & MOs

Info

ID:	301300
PubChem CID:	123071420
Reduced:	FOSN4H25C26 (1)
Stoich.:	ABCD4E25F26 (1)
Weight, g/mol:	400.136925
ΔH_f, kcal/mol:	54.01
Dipole, Da:	8.36
IP(EA), eV:	-8.9(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(2,3-dimethoxyphenyl)-N-[3-ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methanimine

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=CC=C2OCC3=CC=C(C=C3)C)SCC4=CC=C(C=C4)F

DOS

IR

Vibrations