Geometry & MOs

Info

ID:	86064
PubChem CID:	49881555
Reduced:	ClOS2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	501.93191
ΔH_f, kcal/mol:	26.7
Dipole, Da:	8.81
IP(EA), eV:	-8.74(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	-2

Chem-info

IUPAC name:

2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanamine;dibromide

Drug info:

PubChemData

Smile

CCN1C(=NN=C1SC(C)C(=O)NC2=C(C(=CC=C2)Cl)C)CSC3=CC=CC=C3

DOS

IR

Vibrations