Geometry & MOs

Info

ID:	71291
PubChem CID:	48414578
Reduced:	SN3O4C21H25 (1)
Stoich.:	AB3C4D21E25 (1)
Weight, g/mol:	389.107709
ΔH_f, kcal/mol:	-56.8
Dipole, Da:	4.22
IP(EA), eV:	-8.94(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)S(=O)(=O)NCC2=CC=CO2)C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations