Geometry & MOs

Info

ID:	71292
PubChem CID:	48414580
Reduced:	ClOSN5C18H20 (1)
Stoich.:	ABCD5E18F20 (1)
Weight, g/mol:	385.157246
ΔH_f, kcal/mol:	75.15
Dipole, Da:	2.24
IP(EA), eV:	-8.78(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)CN2C(=NNC2=S)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations