Geometry & MOs

Info

ID:	71340
PubChem CID:	48414655
Reduced:	O2N3C20H25 (1)
Stoich.:	A2B3C20D25 (1)
Weight, g/mol:	369.162332
ΔH_f, kcal/mol:	-20.48
Dipole, Da:	2.29
IP(EA), eV:	-8.62(0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CC2=CC=C(C=C2)N3CCCC3=O

DOS

IR

Vibrations