3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid

C13H21N5O3 — CID 106283258

IUPAC3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid
SMILESCC(NC(=O)N1CCCC(CCC(=O)O)C1)c1ncn[nH]1
InChIInChI=1S/C13H21N5O3/c1-9(12-14-8-15-17-12)16-13(21)18-6-2-3-10(7-18)4-5-11(19)20/h8-10H,2-7H2,1H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeySBCBLPPQBRLLNU-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.15
Rot. Bonds5

About 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid

3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid (PubChem CID 106283258) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid
PubChem CID106283258
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid
SMILESCC(NC(=O)N1CCCC(CCC(=O)O)C1)c1ncn[nH]1
InChIInChI=1S/C13H21N5O3/c1-9(12-14-8-15-17-12)16-13(21)18-6-2-3-10(7-18)4-5-11(19)20/h8-10H,2-7H2,1H3,(H,16,21)(H,19,20)(H,14,15,17)
InChIKeySBCBLPPQBRLLNU-UHFFFAOYSA-N
XLogP1.15
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclohexyl-2-(1H-1,2,4-triazole-5-carbonylamino)acetic acid
CID 55244825
2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclohexyl]acetic acid
CID 60978216
2-[1-[2-oxo-2-(1H-1,2,4-triazol-5-ylmethylamino)ethyl]cyclopentyl]acetic acid
CID 61069475
2-[1-[2-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61070950
2-[1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidin-2-yl]acetic acid
CID 62118138
4-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 62119244
2-[1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidin-2-yl]acetic acid
CID 62119414
3-[1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidin-3-yl]propanoic acid
CID 62119418
4-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 62119436
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 62119593
7-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]heptanoic acid
CID 62119606
3-[1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidin-4-yl]propanoic acid
CID 62211186

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid (CID 106283258) is 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid is CC(NC(=O)N1CCCC(CCC(=O)O)C1)c1ncn[nH]1.
What is the InChIKey of 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid?
The InChIKey is SBCBLPPQBRLLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9(12-14-8-15-17-12)16-13(21)18-6-2-3-10(7-18)4-5-11(19)20/h8-10H,2-7H2,1H3,(H,16,21)(H,19,20)(H,14,15,17).
What are the key properties of 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid?
3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 106283258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).