1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride

C19H28Cl3N5S — CID 70394949

IUPAC1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride
SMILESCCN1CCN(c2ccc(C)cc2)CC1.Cl.Cl.Cl.S=c1[nH]nc2ccccn12
InChIInChI=1S/C13H20N2.C6H5N3S.3ClH/c1-3-14-8-10-15(11-9-14)13-6-4-12(2)5-7-13;10-6-8-7-5-3-1-2-4-9(5)6;;;/h4-7H,3,8-11H2,1-2H3;1-4H,(H,8,10);3*1H
InChIKeyLLNHRGQAGMZGLO-UHFFFAOYSA-N
MW464.89 g/mol
LogP4.79
Rot. Bonds2

About 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride

1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride (PubChem CID 70394949) has the molecular formula C19H28Cl3N5S and a molecular weight of 464.89 g/mol. Its IUPAC name is 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride.

Molecular Properties

Compound Name1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride
PubChem CID70394949
Molecular FormulaC19H28Cl3N5S
Molecular Weight464.89 g/mol
Exact Mass463.11
IUPAC Name1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride
SMILESCCN1CCN(c2ccc(C)cc2)CC1.Cl.Cl.Cl.S=c1[nH]nc2ccccn12
InChIInChI=1S/C13H20N2.C6H5N3S.3ClH/c1-3-14-8-10-15(11-9-14)13-6-4-12(2)5-7-13;10-6-8-7-5-3-1-2-4-9(5)6;;;/h4-7H,3,8-11H2,1-2H3;1-4H,(H,8,10);3*1H
InChIKeyLLNHRGQAGMZGLO-UHFFFAOYSA-N
XLogP4.79
TPSA39.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.89
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride?
The IUPAC name of 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride (CID 70394949) is 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride.
What is the SMILES notation for 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride?
The canonical SMILES for 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride is CCN1CCN(c2ccc(C)cc2)CC1.Cl.Cl.Cl.S=c1[nH]nc2ccccn12.
What is the InChIKey of 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride?
The InChIKey is LLNHRGQAGMZGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.C6H5N3S.3ClH/c1-3-14-8-10-15(11-9-14)13-6-4-12(2)5-7-13;10-6-8-7-5-3-1-2-4-9(5)6;;;/h4-7H,3,8-11H2,1-2H3;1-4H,(H,8,10);3*1H.
What are the key properties of 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride?
1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride has a molecular weight of 464.89 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(4-methylphenyl)piperazine;2H-[1,2,4]triazolo[4,3-a]pyridine-3-thione;trihydrochloride is sourced from PubChem (CID 70394949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).