Geometry & MOs

Info

ID:	301791
PubChem CID:	123095785
Reduced:	SN4O4C26H26 (1)
Stoich.:	AB4C4D26E26 (1)
Weight, g/mol:	512.209341
ΔH_f, kcal/mol:	-5.04
Dipole, Da:	8.05
IP(EA), eV:	-9.07(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-[[5-ethyl-4-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate

Drug info:

PubChemData

Smile

CCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCC3=CC=CC=C3)SCC4=CC=C(O4)C(=O)OCC

DOS

IR

Vibrations