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

C12H17N3O2 — CID 61346348

IUPAC6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1n[nH]c(C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C12H17N3O2/c1-7(2)10-13-11(15-14-10)8-5-3-4-6-9(8)12(16)17/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyLJNADHUXMHEVGF-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.06
Rot. Bonds3

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

6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 61346348) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID61346348
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1n[nH]c(C2CC=CCC2C(=O)O)n1
InChIInChI=1S/C12H17N3O2/c1-7(2)10-13-11(15-14-10)8-5-3-4-6-9(8)12(16)17/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H,13,14,15)
InChIKeyLJNADHUXMHEVGF-UHFFFAOYSA-N
XLogP2.06
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid (CID 61346348) is 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid is CC(C)c1n[nH]c(C2CC=CCC2C(=O)O)n1.
What is the InChIKey of 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LJNADHUXMHEVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)10-13-11(15-14-10)8-5-3-4-6-9(8)12(16)17/h3-4,7-9H,5-6H2,1-2H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid?
6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61346348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).