Geometry & MOs

Info

ID:	301501
PubChem CID:	123083190
Reduced:	SCl2N5H19C23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	543.98909
ΔH_f, kcal/mol:	147.89
Dipole, Da:	4.55
IP(EA), eV:	-8.78(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-1-(3-bromophenyl)-N-[3-[(2,6-dichlorophenyl)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=CN=CC=C3)SCC4=C(C=CC=C4Cl)Cl

DOS

IR

Vibrations