Geometry & MOs

Info

ID:	86065
PubChem CID:	49881564
Reduced:	Br2S2N4C17H18 (1)
Stoich.:	A2B2C4D17E18 (1)
Weight, g/mol:	342.097289
ΔH_f, kcal/mol:	264.6
Dipole, Da:	6.75
IP(EA), eV:	-8.73(-8.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=NN=C2SCCN)CSC3=CC=CC=C3.[Br-].[Br-]

DOS

IR

Vibrations