Geometry & MOs

Info

ID:	301635
PubChem CID:	123089405
Reduced:	SCl2N5H17C20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	491.073822
ΔH_f, kcal/mol:	136.9
Dipole, Da:	5.35
IP(EA), eV:	-9.13(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=NN=C(N1/N=C\C2=CC(=C(C=C2)Cl)Cl)SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations