2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde

C9H14N4O — CID 83878940

IUPAC2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(N2CCCCC2)nc1C=O
InChIInChI=1S/C9H14N4O/c1-12-8(7-14)10-9(11-12)13-5-3-2-4-6-13/h7H,2-6H2,1H3
InChIKeyJGGWDAQYXORYBG-UHFFFAOYSA-N
MW194.24 g/mol
LogP0.62
Rot. Bonds2

About 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde

2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde (PubChem CID 83878940) has the molecular formula C9H14N4O and a molecular weight of 194.24 g/mol. Its IUPAC name is 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde
PubChem CID83878940
Molecular FormulaC9H14N4O
Molecular Weight194.24 g/mol
Exact Mass194.12
IUPAC Name2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde
SMILESCn1nc(N2CCCCC2)nc1C=O
InChIInChI=1S/C9H14N4O/c1-12-8(7-14)10-9(11-12)13-5-3-2-4-6-13/h7H,2-6H2,1H3
InChIKeyJGGWDAQYXORYBG-UHFFFAOYSA-N
XLogP0.62
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.24
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The IUPAC name of 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde (CID 83878940) is 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde is Cn1nc(N2CCCCC2)nc1C=O.
What is the InChIKey of 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde?
The InChIKey is JGGWDAQYXORYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O/c1-12-8(7-14)10-9(11-12)13-5-3-2-4-6-13/h7H,2-6H2,1H3.
What are the key properties of 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde?
2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde has a molecular weight of 194.24 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-piperidin-1-yl-1,2,4-triazole-3-carbaldehyde is sourced from PubChem (CID 83878940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).