Geometry & MOs

Info

ID:	301615
PubChem CID:	123088148
Reduced:	SO2N4C30H34 (1)
Stoich.:	AB2C4D30E34 (1)
Weight, g/mol:	444.161997
ΔH_f, kcal/mol:	43.56
Dipole, Da:	5.16
IP(EA), eV:	-8.48(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(Z)-[3-(naphthalen-1-ylmethylsulfanyl)-5-propyl-1,2,4-triazol-4-yl]iminomethyl]phenyl] acetate

Drug info:

PubChemData

Smile

CCCCCCOC1=CC=CC=C1C(=O)/C=N\N2C(=NN=C2SCC3=CC=CC4=CC=CC=C43)CCC

DOS

IR

Vibrations