6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid

C14H16N4O2 — CID 62874019

IUPAC6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(C)n2c(C3CC=CCC3C(=O)O)nnc2n1
InChIInChI=1S/C14H16N4O2/c1-8-7-9(2)18-12(16-17-14(18)15-8)10-5-3-4-6-11(10)13(19)20/h3-4,7,10-11H,5-6H2,1-2H3,(H,19,20)
InChIKeyCUQYOIIGQOFLKM-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.88
Rot. Bonds2

About 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid

6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 62874019) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID62874019
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(C)n2c(C3CC=CCC3C(=O)O)nnc2n1
InChIInChI=1S/C14H16N4O2/c1-8-7-9(2)18-12(16-17-14(18)15-8)10-5-3-4-6-11(10)13(19)20/h3-4,7,10-11H,5-6H2,1-2H3,(H,19,20)
InChIKeyCUQYOIIGQOFLKM-UHFFFAOYSA-N
XLogP1.88
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 62874019) is 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid is Cc1cc(C)n2c(C3CC=CCC3C(=O)O)nnc2n1.
What is the InChIKey of 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is CUQYOIIGQOFLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-8-7-9(2)18-12(16-17-14(18)15-8)10-5-3-4-6-11(10)13(19)20/h3-4,7,10-11H,5-6H2,1-2H3,(H,19,20).
What are the key properties of 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 62874019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).