Geometry & MOs

Info

ID:	71194
PubChem CID:	48414430
Reduced:	OSN5C21H21 (1)
Stoich.:	ABC5D21E21 (1)
Weight, g/mol:	409.13726
ΔH_f, kcal/mol:	127.9
Dipole, Da:	6.32
IP(EA), eV:	-8.76(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=NN(C(=N2)C3=CC=CS3)C4=CC=CC=C4

DOS

IR

Vibrations