Geometry & MOs

Info

ID:	86108
PubChem CID:	49881882
Reduced:	BrOS2N4C21H23 (1)
Stoich.:	ABC2D4E21F23 (1)
Weight, g/mol:	425.123169
ΔH_f, kcal/mol:	37.43
Dipole, Da:	9.74
IP(EA), eV:	-8.83(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-methoxyphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations