Geometry & MOs

Info

ID:	301733
PubChem CID:	123093684
Reduced:	ClSN4O4C24H27 (1)
Stoich.:	ABC4D4E24F27 (1)
Weight, g/mol:	530.09872
ΔH_f, kcal/mol:	-51.03
Dipole, Da:	7.9
IP(EA), eV:	-8.72(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)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)Cl)OC)OCC)SCC3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations