1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid

C9H12N4O3 — CID 63648079

IUPAC1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C9H12N4O3/c14-8(7-10-5-11-12-7)13-3-1-6(2-4-13)9(15)16/h5-6H,1-4H2,(H,15,16)(H,10,11,12)
InChIKeyRLHWYIOUSNVUFD-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.26
Rot. Bonds2

About 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid

1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid (PubChem CID 63648079) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
PubChem CID63648079
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C9H12N4O3/c14-8(7-10-5-11-12-7)13-3-1-6(2-4-13)9(15)16/h5-6H,1-4H2,(H,15,16)(H,10,11,12)
InChIKeyRLHWYIOUSNVUFD-UHFFFAOYSA-N
XLogP-0.26
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid (CID 63648079) is 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is RLHWYIOUSNVUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c14-8(7-10-5-11-12-7)13-3-1-6(2-4-13)9(15)16/h5-6H,1-4H2,(H,15,16)(H,10,11,12).
What are the key properties of 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 224.22 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63648079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).