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

C12H17N3O2 — CID 61347504

IUPAC6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCc1nc(C2CC=CCC2C(=O)O)n[nH]1
InChIInChI=1S/C12H17N3O2/c1-2-5-10-13-11(15-14-10)8-6-3-4-7-9(8)12(16)17/h3-4,8-9H,2,5-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyQULQUMXBBALBPC-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.89
Rot. Bonds4

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

6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 61347504) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID61347504
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCCCc1nc(C2CC=CCC2C(=O)O)n[nH]1
InChIInChI=1S/C12H17N3O2/c1-2-5-10-13-11(15-14-10)8-6-3-4-7-9(8)12(16)17/h3-4,8-9H,2,5-7H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyQULQUMXBBALBPC-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 61347504) is 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is CCCc1nc(C2CC=CCC2C(=O)O)n[nH]1.
What is the InChIKey of 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QULQUMXBBALBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-5-10-13-11(15-14-10)8-6-3-4-7-9(8)12(16)17/h3-4,8-9H,2,5-7H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61347504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).