Geometry & MOs

Info

ID:	301636
PubChem CID:	123089668
Reduced:	SCl2N5H19C25 (1)
Stoich.:	AB2C5D19E25 (1)
Weight, g/mol:	453.162332
ΔH_f, kcal/mol:	171.99
Dipole, Da:	6.5
IP(EA), eV:	-9.28(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2/N=C\C3=C(C(=CC=C3)Cl)Cl)SCC4=CC=C(C=C4)C#N

DOS

IR

Vibrations