Geometry & MOs

Info

ID:	171578
PubChem CID:	75397336
Reduced:	OSN7C13H13 (1)
Stoich.:	ABC7D13E13 (1)
Weight, g/mol:	447.00344
ΔH_f, kcal/mol:	76.86
Dipole, Da:	7.05
IP(EA), eV:	-8.91(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-4-(triazol-1-yl)butan-1-one

Drug info:

PubChemData

Smile

CCC1=NN=C(S1)NC(=O)NC2=C(NN=C2)C3=CC=CC=N3

DOS

IR

Vibrations