Geometry & MOs

Info

ID:	301446
PubChem CID:	123080805
Reduced:	ClSO2N4C28H29 (1)
Stoich.:	ABC2D4E28F29 (1)
Weight, g/mol:	504.17506
ΔH_f, kcal/mol:	55.03
Dipole, Da:	7.29
IP(EA), eV:	-8.72(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)OC

DOS

IR

Vibrations