6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H14N4O3 — CID 54886020

IUPAC6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H14N4O3/c16-10(12-5-9-13-6-14-15-9)7-3-1-2-4-8(7)11(17)18/h1-2,6-8H,3-5H2,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyJSXVYLZYOYEQHC-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.09
Rot. Bonds4

About 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 54886020) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID54886020
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ncn[nH]1
InChIInChI=1S/C11H14N4O3/c16-10(12-5-9-13-6-14-15-9)7-3-1-2-4-8(7)11(17)18/h1-2,6-8H,3-5H2,(H,12,16)(H,17,18)(H,13,14,15)
InChIKeyJSXVYLZYOYEQHC-UHFFFAOYSA-N
XLogP0.09
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 54886020) is 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCc1ncn[nH]1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JSXVYLZYOYEQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c16-10(12-5-9-13-6-14-15-9)7-3-1-2-4-8(7)11(17)18/h1-2,6-8H,3-5H2,(H,12,16)(H,17,18)(H,13,14,15).
What are the key properties of 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 250.26 g/mol, XLogP of 0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 54886020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).