Geometry & MOs

Info

ID:	71341
PubChem CID:	48414656
Reduced:	OSN5C19H23 (1)
Stoich.:	ABC5D19E23 (1)
Weight, g/mol:	361.103103
ΔH_f, kcal/mol:	77.42
Dipole, Da:	6.25
IP(EA), eV:	-8.49(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-2-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)ethanone

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=NNC(=S)N2CC(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations