Geometry & MOs

Info

ID:	301461
PubChem CID:	123080869
Reduced:	ClSO2N5H20C24 (1)
Stoich.:	ABC2D5E20F24 (1)
Weight, g/mol:	462.12811
ΔH_f, kcal/mol:	136.34
Dipole, Da:	6.07
IP(EA), eV:	-9.19(-1.62)
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-(3-methoxyphenyl)methanimine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2/N=C\C3=CC(=CC=C3)[N+](=O)[O-])SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations