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

C12H17N3O2 — CID 55111139

IUPAC6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCc1nc(C2CC=CCC2C(=O)O)n(C)n1
InChIInChI=1S/C12H17N3O2/c1-3-10-13-11(15(2)14-10)8-6-4-5-7-9(8)12(16)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJGTRYFMXXAFMTC-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.51
Rot. Bonds3

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

6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 55111139) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID55111139
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCc1nc(C2CC=CCC2C(=O)O)n(C)n1
InChIInChI=1S/C12H17N3O2/c1-3-10-13-11(15(2)14-10)8-6-4-5-7-9(8)12(16)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyJGTRYFMXXAFMTC-UHFFFAOYSA-N
XLogP1.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.51
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-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 55111139) is 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is CCc1nc(C2CC=CCC2C(=O)O)n(C)n1.
What is the InChIKey of 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is JGTRYFMXXAFMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-10-13-11(15(2)14-10)8-6-4-5-7-9(8)12(16)17/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 55111139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).