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

C15H21N5O3S — CID 42933987

IUPAC2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CN2CCN(C3CCS(=O)(=O)C3)CC2)nc2ccccn12
InChIInChI=1S/C15H21N5O3S/c21-15-19-5-2-1-3-14(19)16-20(15)12-17-6-8-18(9-7-17)13-4-10-24(22,23)11-13/h1-3,5,13H,4,6-12H2
InChIKeyZKYVNSIFYUEQCI-UHFFFAOYSA-N
MW351.43 g/mol
LogP-0.74
Rot. Bonds3

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

2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 42933987) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID42933987
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC Name2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CN2CCN(C3CCS(=O)(=O)C3)CC2)nc2ccccn12
InChIInChI=1S/C15H21N5O3S/c21-15-19-5-2-1-3-14(19)16-20(15)12-17-6-8-18(9-7-17)13-4-10-24(22,23)11-13/h1-3,5,13H,4,6-12H2
InChIKeyZKYVNSIFYUEQCI-UHFFFAOYSA-N
XLogP-0.74
TPSA79.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]pyridin-3-one?
The IUPAC name of 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 42933987) is 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CN2CCN(C3CCS(=O)(=O)C3)CC2)nc2ccccn12.
What is the InChIKey of 2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is ZKYVNSIFYUEQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3S/c21-15-19-5-2-1-3-14(19)16-20(15)12-17-6-8-18(9-7-17)13-4-10-24(22,23)11-13/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]pyridin-3-one?
2-[[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 351.43 g/mol, XLogP of -0.74, 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]pyridin-3-one is sourced from PubChem (CID 42933987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).