6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid

C13H14N4O2 — CID 55125842

IUPAC6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc2nnc(C3CC=CCC3C(=O)O)n2cn1
InChIInChI=1S/C13H14N4O2/c1-8-6-11-15-16-12(17(11)7-14-8)9-4-2-3-5-10(9)13(18)19/h2-3,6-7,9-10H,4-5H2,1H3,(H,18,19)
InChIKeyKAXBQTYMKMDHMZ-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.57
Rot. Bonds2

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

6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 55125842) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
PubChem CID55125842
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc2nnc(C3CC=CCC3C(=O)O)n2cn1
InChIInChI=1S/C13H14N4O2/c1-8-6-11-15-16-12(17(11)7-14-8)9-4-2-3-5-10(9)13(18)19/h2-3,6-7,9-10H,4-5H2,1H3,(H,18,19)
InChIKeyKAXBQTYMKMDHMZ-UHFFFAOYSA-N
XLogP1.57
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.57
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-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid (CID 55125842) is 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid is Cc1cc2nnc(C3CC=CCC3C(=O)O)n2cn1.
What is the InChIKey of 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KAXBQTYMKMDHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-6-11-15-16-12(17(11)7-14-8)9-4-2-3-5-10(9)13(18)19/h2-3,6-7,9-10H,4-5H2,1H3,(H,18,19).
What are the key properties of 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid?
6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 55125842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).