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

C16H23N3O2 — CID 61360362

IUPAC6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C1CCCCC1
InChIInChI=1S/C16H23N3O2/c1-11-17-18-15(19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)16(20)21/h5-6,12-14H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyKXUCZDVNHSVPIT-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.23
Rot. Bonds3

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

6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 61360362) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID61360362
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1nnc(C2CC=CCC2C(=O)O)n1C1CCCCC1
InChIInChI=1S/C16H23N3O2/c1-11-17-18-15(19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)16(20)21/h5-6,12-14H,2-4,7-10H2,1H3,(H,20,21)
InChIKeyKXUCZDVNHSVPIT-UHFFFAOYSA-N
XLogP3.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.23
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-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 61360362) is 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is Cc1nnc(C2CC=CCC2C(=O)O)n1C1CCCCC1.
What is the InChIKey of 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KXUCZDVNHSVPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-17-18-15(19(11)12-7-3-2-4-8-12)13-9-5-6-10-14(13)16(20)21/h5-6,12-14H,2-4,7-10H2,1H3,(H,20,21).
What are the key properties of 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 61360362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).