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

C13H19N3O2 — CID 61376469

IUPAC6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C(C)C
InChIInChI=1S/C13H19N3O2/c1-8(2)16-9(3)14-15-12(16)10-6-4-5-7-11(10)13(17)18/h4-5,8,10-11H,6-7H2,1-3H3,(H,17,18)
InChIKeySFEYVZPQOOSMOA-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.30
Rot. Bonds3

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

6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 61376469) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID61376469
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C(C)C
InChIInChI=1S/C13H19N3O2/c1-8(2)16-9(3)14-15-12(16)10-6-4-5-7-11(10)13(17)18/h4-5,8,10-11H,6-7H2,1-3H3,(H,17,18)
InChIKeySFEYVZPQOOSMOA-UHFFFAOYSA-N
XLogP2.30
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.30
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-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 61376469) is 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cc1nnc(C2CC=CCC2C(=O)O)n1C(C)C.
What is the InChIKey of 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SFEYVZPQOOSMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8(2)16-9(3)14-15-12(16)10-6-4-5-7-11(10)13(17)18/h4-5,8,10-11H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61376469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).