3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid

C12H17N5O3 — CID 114388651

IUPAC3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)Nc2nccnn2)C1
InChIInChI=1S/C12H17N5O3/c18-10(19)4-3-9-2-1-7-17(8-9)12(20)15-11-13-5-6-14-16-11/h5-6,9H,1-4,7-8H2,(H,18,19)(H,13,15,16,20)
InChIKeyOTTKOKJZVPRTBF-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.98
Rot. Bonds4

About 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid

3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid (PubChem CID 114388651) has the molecular formula C12H17N5O3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
PubChem CID114388651
Molecular FormulaC12H17N5O3
Molecular Weight279.30 g/mol
Exact Mass279.13
IUPAC Name3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESO=C(O)CCC1CCCN(C(=O)Nc2nccnn2)C1
InChIInChI=1S/C12H17N5O3/c18-10(19)4-3-9-2-1-7-17(8-9)12(20)15-11-13-5-6-14-16-11/h5-6,9H,1-4,7-8H2,(H,18,19)(H,13,15,16,20)
InChIKeyOTTKOKJZVPRTBF-UHFFFAOYSA-N
XLogP0.98
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(cyclobutylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62414233
3-[1-[(1-methylimidazol-2-yl)methylcarbamoyl]piperidin-3-yl]propanoic acid
CID 63294450
3-[1-[(5-methyl-3-pyridinyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 107586080
3-[1-(3-methylbut-2-enylcarbamoyl)piperidin-3-yl]propanoic acid
CID 106191160
3-[1-[(4-carbamoyl-2-methylphenyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 146096658
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
3-[1-[(2-methylcyclopropyl)carbamoyl]piperidin-3-yl]propanoic acid
CID 55071819
3-[(3R)-1-(1-pyrazin-2-ylpiperidine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 124701658
3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid
CID 106283258
3-[(3S)-1-(4-acetylbenzoyl)piperidin-3-yl]propanoic acid
CID 124681890
3-[1-[2-(aminomethyl)pyridine-4-carbonyl]piperidin-3-yl]propanoic acid
CID 114326388
3-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]pyridine-2-carboxylic acid
CID 107228275

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid (CID 114388651) is 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid is O=C(O)CCC1CCCN(C(=O)Nc2nccnn2)C1.
What is the InChIKey of 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The InChIKey is OTTKOKJZVPRTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3/c18-10(19)4-3-9-2-1-7-17(8-9)12(20)15-11-13-5-6-14-16-11/h5-6,9H,1-4,7-8H2,(H,18,19)(H,13,15,16,20).
What are the key properties of 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid?
3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2,4-triazin-3-ylcarbamoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 114388651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).