1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid

C12H19N5O3 — CID 63330567

IUPAC1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cnnc1CCNC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c1-16-8-14-15-10(16)4-5-13-12(20)17-6-2-3-9(7-17)11(18)19/h8-9H,2-7H2,1H3,(H,13,20)(H,18,19)
InChIKeyZYCXLAJTQMZRGI-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.14
Rot. Bonds4

About 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid

1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 63330567) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID63330567
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCn1cnnc1CCNC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c1-16-8-14-15-10(16)4-5-13-12(20)17-6-2-3-9(7-17)11(18)19/h8-9H,2-7H2,1H3,(H,13,20)(H,18,19)
InChIKeyZYCXLAJTQMZRGI-UHFFFAOYSA-N
XLogP-0.14
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-Methyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55201525
3-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-1,3-dicarboxamide
CID 53524135
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 55057555
3-Methyl-5-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-5-oxopentanoic acid
CID 55156178
2-[2-(4-Methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 55201524
1-[1-(4-Methyl-1,2,4-triazol-3-yl)ethylsulfamoyl]piperidine-3-carboxylic acid
CID 60859114
6-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-6-oxohexanoic acid
CID 60948872
2-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 60948968
5-[3-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-5-oxopentanoic acid
CID 60949630
1-[(4-Methyl-1,2,4-triazol-3-yl)methylsulfamoyl]piperidine-3-carboxylic acid
CID 61004215
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62118710
1-[(4-Methyl-1,2,4-triazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 62118883

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 63330567) is 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is Cn1cnnc1CCNC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is ZYCXLAJTQMZRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c1-16-8-14-15-10(16)4-5-13-12(20)17-6-2-3-9(7-17)11(18)19/h8-9H,2-7H2,1H3,(H,13,20)(H,18,19).
What are the key properties of 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63330567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).