Geometry & MOs

Info

ID:	166548
PubChem CID:	74707395
Reduced:	S2N3O3C26H30 (1)
Stoich.:	A2B3C3D26E30 (1)
Weight, g/mol:	285.081007
ΔH_f, kcal/mol:	-24.57
Dipole, Da:	7.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.796666
Charge, e:	-1

Chem-info

IUPAC name:

4-[1-(1-benzofuran-2-yl)ethylideneamino]-5-ethyl-1,2,4-triazole-3-thiolate

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCN1C(C(=C(C1=O)O)C(=O)C2=C(N=C(S2)C3=CC=CC=C3)C)C4=CC=CS4

DOS

IR

Vibrations