2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

C15H21N5O2S2 — CID 42930843

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESO=S1(=O)CCC(N2CCN(Cn3nc4ccccn4c3=S)CC2)C1
InChIInChI=1S/C15H21N5O2S2/c21-24(22)10-4-13(11-24)18-8-6-17(7-9-18)12-20-15(23)19-5-2-1-3-14(19)16-20/h1-3,5,13H,4,6-12H2
InChIKeyABUCMSPVLJENKS-UHFFFAOYSA-N
MW367.50 g/mol
LogP0.63
Rot. Bonds3

About 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione

2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (PubChem CID 42930843) has the molecular formula C15H21N5O2S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
PubChem CID42930843
Molecular FormulaC15H21N5O2S2
Molecular Weight367.50 g/mol
Exact Mass367.11
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
SMILESO=S1(=O)CCC(N2CCN(Cn3nc4ccccn4c3=S)CC2)C1
InChIInChI=1S/C15H21N5O2S2/c21-24(22)10-4-13(11-24)18-8-6-17(7-9-18)12-20-15(23)19-5-2-1-3-14(19)16-20/h1-3,5,13H,4,6-12H2
InChIKeyABUCMSPVLJENKS-UHFFFAOYSA-N
XLogP0.63
TPSA62.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione (CID 42930843) is 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is O=S1(=O)CCC(N2CCN(Cn3nc4ccccn4c3=S)CC2)C1.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
The InChIKey is ABUCMSPVLJENKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S2/c21-24(22)10-4-13(11-24)18-8-6-17(7-9-18)12-20-15(23)19-5-2-1-3-14(19)16-20/h1-3,5,13H,4,6-12H2.
What are the key properties of 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione?
2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione has a molecular weight of 367.50 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione is sourced from PubChem (CID 42930843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).