ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate

C14H18N4O2 — CID 79471957

IUPACethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ncccn23)CCCCC1
InChIInChI=1S/C14H18N4O2/c1-2-20-12(19)14(7-4-3-5-8-14)11-16-17-13-15-9-6-10-18(11)13/h6,9-10H,2-5,7-8H2,1H3
InChIKeyJOWNELIHAOETQV-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.89
Rot. Bonds3

About ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate

ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate (PubChem CID 79471957) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate
PubChem CID79471957
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc3ncccn23)CCCCC1
InChIInChI=1S/C14H18N4O2/c1-2-20-12(19)14(7-4-3-5-8-14)11-16-17-13-15-9-6-10-18(11)13/h6,9-10H,2-5,7-8H2,1H3
InChIKeyJOWNELIHAOETQV-UHFFFAOYSA-N
XLogP1.89
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate (CID 79471957) is ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(c2nnc3ncccn23)CCCCC1.
What is the InChIKey of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate?
The InChIKey is JOWNELIHAOETQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-2-20-12(19)14(7-4-3-5-8-14)11-16-17-13-15-9-6-10-18(11)13/h6,9-10H,2-5,7-8H2,1H3.
What are the key properties of ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate?
ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79471957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).