6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

C15H21N3O2 — CID 61362790

IUPAC6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C1CCCC1
InChIInChI=1S/C15H21N3O2/c1-10-16-17-14(18(10)11-6-2-3-7-11)12-8-4-5-9-13(12)15(19)20/h4-5,11-13H,2-3,6-9H2,1H3,(H,19,20)
InChIKeyADZKEVOUSCIXQI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.84
Rot. Bonds3

About 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid

6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 61362790) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID61362790
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C1CCCC1
InChIInChI=1S/C15H21N3O2/c1-10-16-17-14(18(10)11-6-2-3-7-11)12-8-4-5-9-13(12)15(19)20/h4-5,11-13H,2-3,6-9H2,1H3,(H,19,20)
InChIKeyADZKEVOUSCIXQI-UHFFFAOYSA-N
XLogP2.84
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
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-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 61362790) is 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cc1nnc(C2CC=CCC2C(=O)O)n1C1CCCC1.
What is the InChIKey of 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ADZKEVOUSCIXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-10-16-17-14(18(10)11-6-2-3-7-11)12-8-4-5-9-13(12)15(19)20/h4-5,11-13H,2-3,6-9H2,1H3,(H,19,20).
What are the key properties of 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 275.35 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclopentyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61362790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).