Geometry & MOs

Info

ID:	301458
PubChem CID:	123080861
Reduced:	ClS2N4H19C22 (1)
Stoich.:	AB2C4D19E22 (1)
Weight, g/mol:	510.02806
ΔH_f, kcal/mol:	148.58
Dipole, Da:	5.57
IP(EA), eV:	-8.78(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CCC2=NN=C(N2/N=C\C3=CC=CS3)SCC4=CC(=CC=C4)Cl

DOS

IR

Vibrations