Geometry & MOs

Info

ID:	71293
PubChem CID:	48414581
Reduced:	SO2N5C19H23 (1)
Stoich.:	AB2C5D19E23 (1)
Weight, g/mol:	375.118753
ΔH_f, kcal/mol:	46.46
Dipole, Da:	7.77
IP(EA), eV:	-8.4(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=NNC(=S)N2CC(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations