1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde

C12H15N5O2 — CID 66276639

IUPAC1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde
SMILESCc1nc(N2CCC(C=O)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H15N5O2/c1-8-13-10(6-11-14-15-12(19)17(8)11)16-4-2-9(7-18)3-5-16/h6-7,9H,2-5H2,1H3,(H,15,19)
InChIKeyAVKIIHPBQRUHQA-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.14
Rot. Bonds2

About 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde

1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde (PubChem CID 66276639) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde
PubChem CID66276639
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde
SMILESCc1nc(N2CCC(C=O)CC2)cc2n[nH]c(=O)n12
InChIInChI=1S/C12H15N5O2/c1-8-13-10(6-11-14-15-12(19)17(8)11)16-4-2-9(7-18)3-5-16/h6-7,9H,2-5H2,1H3,(H,15,19)
InChIKeyAVKIIHPBQRUHQA-UHFFFAOYSA-N
XLogP0.14
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.14
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-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde?
The IUPAC name of 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde (CID 66276639) is 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde.
What is the SMILES notation for 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde?
The canonical SMILES for 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde is Cc1nc(N2CCC(C=O)CC2)cc2n[nH]c(=O)n12.
What is the InChIKey of 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde?
The InChIKey is AVKIIHPBQRUHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-8-13-10(6-11-14-15-12(19)17(8)11)16-4-2-9(7-18)3-5-16/h6-7,9H,2-5H2,1H3,(H,15,19).
What are the key properties of 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde?
1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde has a molecular weight of 261.28 g/mol, XLogP of 0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-3-oxo-2H-[1,2,4]triazolo[4,3-c]pyrimidin-7-yl)piperidine-4-carbaldehyde is sourced from PubChem (CID 66276639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).