3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid

C14H18N6O3 — CID 154801150

IUPAC3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(N2CCN(c3nccn4cnnc34)CC2)CCOC1
InChIInChI=1S/C14H18N6O3/c21-13(22)14(1-8-23-9-14)20-6-4-18(5-7-20)11-12-17-16-10-19(12)3-2-15-11/h2-3,10H,1,4-9H2,(H,21,22)
InChIKeyMSWYOGAQKUOQHY-UHFFFAOYSA-N
MW318.34 g/mol
LogP-0.51
Rot. Bonds3

About 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid

3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid (PubChem CID 154801150) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid
PubChem CID154801150
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(N2CCN(c3nccn4cnnc34)CC2)CCOC1
InChIInChI=1S/C14H18N6O3/c21-13(22)14(1-8-23-9-14)20-6-4-18(5-7-20)11-12-17-16-10-19(12)3-2-15-11/h2-3,10H,1,4-9H2,(H,21,22)
InChIKeyMSWYOGAQKUOQHY-UHFFFAOYSA-N
XLogP-0.51
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid (CID 154801150) is 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid is O=C(O)C1(N2CCN(c3nccn4cnnc34)CC2)CCOC1.
What is the InChIKey of 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid?
The InChIKey is MSWYOGAQKUOQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c21-13(22)14(1-8-23-9-14)20-6-4-18(5-7-20)11-12-17-16-10-19(12)3-2-15-11/h2-3,10H,1,4-9H2,(H,21,22).
What are the key properties of 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid?
3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)piperazin-1-yl]oxolane-3-carboxylic acid is sourced from PubChem (CID 154801150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).