1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde

C11H13N5O2 — CID 66282160

IUPAC1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2cc3n[nH]c(=O)n3cn2)C1
InChIInChI=1S/C11H13N5O2/c17-6-8-2-1-3-15(5-8)9-4-10-13-14-11(18)16(10)7-12-9/h4,6-8H,1-3,5H2,(H,14,18)
InChIKeyYNIYICXJKIDPGR-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.17
Rot. Bonds2

About 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde

1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde (PubChem CID 66282160) has the molecular formula C11H13N5O2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde
PubChem CID66282160
Molecular FormulaC11H13N5O2
Molecular Weight247.26 g/mol
Exact Mass247.11
IUPAC Name1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde
SMILESO=CC1CCCN(c2cc3n[nH]c(=O)n3cn2)C1
InChIInChI=1S/C11H13N5O2/c17-6-8-2-1-3-15(5-8)9-4-10-13-14-11(18)16(10)7-12-9/h4,6-8H,1-3,5H2,(H,14,18)
InChIKeyYNIYICXJKIDPGR-UHFFFAOYSA-N
XLogP-0.17
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde?
The IUPAC name of 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde (CID 66282160) is 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde.
What is the SMILES notation for 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde?
The canonical SMILES for 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde is O=CC1CCCN(c2cc3n[nH]c(=O)n3cn2)C1.
What is the InChIKey of 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde?
The InChIKey is YNIYICXJKIDPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2/c17-6-8-2-1-3-15(5-8)9-4-10-13-14-11(18)16(10)7-12-9/h4,6-8H,1-3,5H2,(H,14,18).
What are the key properties of 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde?
1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde has a molecular weight of 247.26 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-3-carbaldehyde is sourced from PubChem (CID 66282160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).