Geometry & MOs

Info

ID:	86230
PubChem CID:	49883183
Reduced:	O2S2N4C13H18 (1)
Stoich.:	A2B2C4D13E18 (1)
Weight, g/mol:	465.01803
ΔH_f, kcal/mol:	-18.76
Dipole, Da:	3.12
IP(EA), eV:	-8.84(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(3-bromophenyl)methylsulfanyl]-4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SCCN

DOS

IR

Vibrations