Geometry & MOs

Info

ID:	301731
PubChem CID:	123093680
Reduced:	SN5O6C25H29 (1)
Stoich.:	AB5C6D25E29 (1)
Weight, g/mol:	524.245727
ΔH_f, kcal/mol:	-55.27
Dipole, Da:	5.02
IP(EA), eV:	-8.99(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2)OCC)OCC)[N+](=O)[O-])SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations