Geometry & MOs

Info

ID:	301802
PubChem CID:	123096131
Reduced:	SN4O4C25H32 (1)
Stoich.:	AB4C4D25E32 (1)
Weight, g/mol:	446.117939
ΔH_f, kcal/mol:	-59.42
Dipole, Da:	10.19
IP(EA), eV:	-8.75(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC=C(C=C2)OCCCC)SCC3=CC=C(O3)C(=O)OCC

DOS

IR

Vibrations