1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

C12H17N5O4 — CID 66289534

IUPAC1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNC(=O)C1CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H17N5O4/c1-13-11(19)8-2-4-16(5-3-8)10(18)7-17-6-9(12(20)21)14-15-17/h6,8H,2-5,7H2,1H3,(H,13,19)(H,20,21)
InChIKeyMRMOMPUXNKPJJK-UHFFFAOYSA-N
MW295.30 g/mol
LogP-1.04
Rot. Bonds4

About 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289534) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289534
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCNC(=O)C1CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1
InChIInChI=1S/C12H17N5O4/c1-13-11(19)8-2-4-16(5-3-8)10(18)7-17-6-9(12(20)21)14-15-17/h6,8H,2-5,7H2,1H3,(H,13,19)(H,20,21)
InChIKeyMRMOMPUXNKPJJK-UHFFFAOYSA-N
XLogP-1.04
TPSA117.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289534) is 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is CNC(=O)C1CCN(C(=O)Cn2cc(C(=O)O)nn2)CC1.
What is the InChIKey of 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is MRMOMPUXNKPJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-13-11(19)8-2-4-16(5-3-8)10(18)7-17-6-9(12(20)21)14-15-17/h6,8H,2-5,7H2,1H3,(H,13,19)(H,20,21).
What are the key properties of 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 295.30 g/mol, XLogP of -1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(methylcarbamoyl)piperidin-1-yl]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).