Geometry & MOs

Info

ID:	301637
PubChem CID:	123089683
Reduced:	OSN5H23C26 (1)
Stoich.:	ABC5D23E26 (1)
Weight, g/mol:	427.126695
ΔH_f, kcal/mol:	145.58
Dipole, Da:	11.63
IP(EA), eV:	-8.96(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)C#N)CCC4=CC=CC=C4

DOS

IR

Vibrations