Geometry & MOs

Info

ID:	301451
PubChem CID:	123080822
Reduced:	OSCl2N4H26C27 (1)
Stoich.:	ABC2D4E26F27 (1)
Weight, g/mol:	507.113188
ΔH_f, kcal/mol:	79.27
Dipole, Da:	8.47
IP(EA), eV:	-8.9(-1.01)
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-(4-methoxy-3-nitrophenyl)methanimine

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)/C=N\N2C(=NN=C2SCC3=CC(=CC=C3)Cl)CCC4=CC=CC=C4)Cl

DOS

IR

Vibrations