6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16N4O3 — CID 114167863

IUPAC6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)C1CC=CCC1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C12H16N4O3/c1-7(10-13-6-14-16-10)15-11(17)8-4-2-3-5-9(8)12(18)19/h2-3,6-9H,4-5H2,1H3,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyMHZGLLPUVDEZKX-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.65
Rot. Bonds4

About 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114167863) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114167863
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)C1CC=CCC1C(=O)O)c1ncn[nH]1
InChIInChI=1S/C12H16N4O3/c1-7(10-13-6-14-16-10)15-11(17)8-4-2-3-5-9(8)12(18)19/h2-3,6-9H,4-5H2,1H3,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyMHZGLLPUVDEZKX-UHFFFAOYSA-N
XLogP0.65
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.65
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-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114167863) is 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(NC(=O)C1CC=CCC1C(=O)O)c1ncn[nH]1.
What is the InChIKey of 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MHZGLLPUVDEZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-7(10-13-6-14-16-10)15-11(17)8-4-2-3-5-9(8)12(18)19/h2-3,6-9H,4-5H2,1H3,(H,15,17)(H,18,19)(H,13,14,16).
What are the key properties of 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.28 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114167863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).