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

C14H18N4O2 — CID 62874018

IUPAC2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C)n2c(C3CCCCC3C(=O)O)nnc2n1
InChIInChI=1S/C14H18N4O2/c1-8-7-9(2)18-12(16-17-14(18)15-8)10-5-3-4-6-11(10)13(19)20/h7,10-11H,3-6H2,1-2H3,(H,19,20)
InChIKeyAHRNMPZDJMXIJI-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.10
Rot. Bonds2

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

2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 62874018) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
PubChem CID62874018
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
SMILESCc1cc(C)n2c(C3CCCCC3C(=O)O)nnc2n1
InChIInChI=1S/C14H18N4O2/c1-8-7-9(2)18-12(16-17-14(18)15-8)10-5-3-4-6-11(10)13(19)20/h7,10-11H,3-6H2,1-2H3,(H,19,20)
InChIKeyAHRNMPZDJMXIJI-UHFFFAOYSA-N
XLogP2.10
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid (CID 62874018) is 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid is Cc1cc(C)n2c(C3CCCCC3C(=O)O)nnc2n1.
What is the InChIKey of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is AHRNMPZDJMXIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-8-7-9(2)18-12(16-17-14(18)15-8)10-5-3-4-6-11(10)13(19)20/h7,10-11H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62874018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).