Geometry & MOs

Info

ID:	301633
PubChem CID:	123089273
Reduced:	ClOSN5H24C27 (1)
Stoich.:	ABCD5E24F27 (1)
Weight, g/mol:	513.08341
ΔH_f, kcal/mol:	128.45
Dipole, Da:	10.56
IP(EA), eV:	-9.03(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-5-propyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=CC=C2)OCC3=CC=C(C=C3)Cl)SCC4=CC=C(C=C4)C#N

DOS

IR

Vibrations