Geometry & MOs

Info

ID:	301740
PubChem CID:	123093886
Reduced:	SCl2N4O4C24H26 (1)
Stoich.:	AB2C4D4E24F26 (1)
Weight, g/mol:	466.203862
ΔH_f, kcal/mol:	-61.1
Dipole, Da:	5.02
IP(EA), eV:	-8.96(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=NN=C(N1/N=C\C2=CC(=C(C(=C2OC)Cl)OC)Cl)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations