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

C12H12N4O2 — CID 62874849

IUPAC6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nnc2ncccn12
InChIInChI=1S/C12H12N4O2/c17-11(18)9-5-2-1-4-8(9)10-14-15-12-13-6-3-7-16(10)12/h1-3,6-9H,4-5H2,(H,17,18)
InChIKeyZTZLRJQLQWXSBG-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.26
Rot. Bonds2

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

6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 62874849) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID62874849
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1c1nnc2ncccn12
InChIInChI=1S/C12H12N4O2/c17-11(18)9-5-2-1-4-8(9)10-14-15-12-13-6-3-7-16(10)12/h1-3,6-9H,4-5H2,(H,17,18)
InChIKeyZTZLRJQLQWXSBG-UHFFFAOYSA-N
XLogP1.26
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)propanoic acid
CID 28804513
4-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
CID 28804515
6-(7-Methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
CID 55125842
1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid
CID 55126031
2-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
CID 62874848
2,3-Dimethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
CID 62875011
2-Ethyl-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)butanoic acid
CID 62875182
1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cycloheptane-1-carboxylic acid
CID 62875183
1-([1,2,4]Triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid
CID 62875184
5-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)pentanoic acid
CID 62875349
2-([1,2,4]Triazolo[4,3-a]pyrimidin-3-yl)cyclopropane-1-carboxylic acid
CID 62875351
3,3-Dimethyl-4-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)butanoic acid
CID 62935078

Frequently Asked Questions

What is the IUPAC name of 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 62874849) is 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1c1nnc2ncccn12.
What is the InChIKey of 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZTZLRJQLQWXSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-11(18)9-5-2-1-4-8(9)10-14-15-12-13-6-3-7-16(10)12/h1-3,6-9H,4-5H2,(H,17,18).
What are the key properties of 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 62874849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).