1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

C15H16N6O2 — CID 56714395

IUPAC1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESN#Cc1cccnc1N1CCCC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C15H16N6O2/c16-7-12-4-1-5-17-14(12)20-6-2-3-11(8-20)9-21-10-13(15(22)23)18-19-21/h1,4-5,10-11H,2-3,6,8-9H2,(H,22,23)
InChIKeyZEPFASFHNVNGFT-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.16
Rot. Bonds4

About 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 56714395) has the molecular formula C15H16N6O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID56714395
Molecular FormulaC15H16N6O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Name1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESN#Cc1cccnc1N1CCCC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C15H16N6O2/c16-7-12-4-1-5-17-14(12)20-6-2-3-11(8-20)9-21-10-13(15(22)23)18-19-21/h1,4-5,10-11H,2-3,6,8-9H2,(H,22,23)
InChIKeyZEPFASFHNVNGFT-UHFFFAOYSA-N
XLogP1.16
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 56714395) is 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is N#Cc1cccnc1N1CCCC(Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is ZEPFASFHNVNGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2/c16-7-12-4-1-5-17-14(12)20-6-2-3-11(8-20)9-21-10-13(15(22)23)18-19-21/h1,4-5,10-11H,2-3,6,8-9H2,(H,22,23).
What are the key properties of 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-cyano-2-pyridinyl)piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56714395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).