Geometry & MOs

Info

ID:	86227
PubChem CID:	49883152
Reduced:	S2N4O5C21H24 (1)
Stoich.:	A2B4C5D21E24 (1)
Weight, g/mol:	477.01803
ΔH_f, kcal/mol:	-110.37
Dipole, Da:	2.91
IP(EA), eV:	-8.26(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)CC2=NN=C(N2C)SCC(=O)NC3=CC(=C(C=C3)OC)OC

DOS

IR

Vibrations