Geometry & MOs

Info

ID:	301712
PubChem CID:	123092458
Reduced:	SO3N4C21H22 (1)
Stoich.:	AB3C4D21E22 (1)
Weight, g/mol:	438.172562
ΔH_f, kcal/mol:	4.16
Dipole, Da:	7.51
IP(EA), eV:	-9.24(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[[4-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1N/C=C/2\C=CC=CC2=O)SCC3=CC(=CC=C3)C(=O)OC

DOS

IR

Vibrations