Geometry & MOs

Info

ID:	301800
PubChem CID:	123096079
Reduced:	SCl2O3N4C20H20 (1)
Stoich.:	AB2C3D4E20F20 (1)
Weight, g/mol:	442.167477
ΔH_f, kcal/mol:	-13.29
Dipole, Da:	6.36
IP(EA), eV:	-8.85(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[4-[(Z)-(2-ethoxyphenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=C(C=CC=C2Cl)Cl)SCC3=CC=C(O3)C(=O)OCC

DOS

IR

Vibrations