Geometry & MOs

Info

ID:	301624
PubChem CID:	123088948
Reduced:	ClSO2N5C23H24 (1)
Stoich.:	ABC2D5E23F24 (1)
Weight, g/mol:	487.123359
ΔH_f, kcal/mol:	61.96
Dipole, Da:	7.55
IP(EA), eV:	-9.15(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-5-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1Cl)/C=N\N2C(=NN=C2SCC3=CC=C(C=C3)C#N)C)OCC

DOS

IR

Vibrations