Geometry & MOs

Info

ID:	301469
PubChem CID:	123080889
Reduced:	ClSO2N4C28H29 (1)
Stoich.:	ABC2D4E28F29 (1)
Weight, g/mol:	486.08928
ΔH_f, kcal/mol:	54.3
Dipole, Da:	5.81
IP(EA), eV:	-8.74(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-[3-benzyl-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]-1-[2-(trifluoromethyl)phenyl]methanimine

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CC4=CC=CC=C4)OCC

DOS

IR

Vibrations