Geometry & MOs

Info

ID:	71287
PubChem CID:	48414573
Reduced:	SN3O3C21H29 (1)
Stoich.:	AB3C3D21E29 (1)
Weight, g/mol:	321.162332
ΔH_f, kcal/mol:	-66.32
Dipole, Da:	8.42
IP(EA), eV:	-8.96(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CCNS(=O)(=O)C2=CC3=C(CCCC3)C=C2

DOS

IR

Vibrations