ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate

C13H21N3O2 — CID 79472710

IUPACethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2CC)CCCC1
InChIInChI=1S/C13H21N3O2/c1-4-16-10(3)14-15-11(16)13(8-6-7-9-13)12(17)18-5-2/h4-9H2,1-3H3
InChIKeyPQSDPSQQWCITIJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.98
Rot. Bonds4

About ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate

ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate (PubChem CID 79472710) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
PubChem CID79472710
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1(c2nnc(C)n2CC)CCCC1
InChIInChI=1S/C13H21N3O2/c1-4-16-10(3)14-15-11(16)13(8-6-7-9-13)12(17)18-5-2/h4-9H2,1-3H3
InChIKeyPQSDPSQQWCITIJ-UHFFFAOYSA-N
XLogP1.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate
CID 79472496
methyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79734293
ethyl 1-(4,5-dimethyl-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate
CID 79471646
ethyl 1-(5-methyl-4-propan-2-yl-1,2,4-triazol-3-yl)cycloheptane-1-carboxylate
CID 79480856
ethyl 1-(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)cyclobutane-1-carboxylate
CID 79471145
1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentan-1-amine
CID 61377993
ethyl 1-(4-methyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79471932
methyl 1-(5-methyl-4-propyl-1,2,4-triazol-3-yl)cyclopropane-1-carboxylate
CID 79734088
ethyl 1-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)cyclohexane-1-carboxylate
CID 114351861
ethyl 1-(1-ethylbenzimidazol-2-yl)cyclobutane-1-carboxylate
CID 79472376
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cyclohexane-1-carboxylate
CID 103294350
ethyl 1-([1,2,4]triazolo[4,3-b]pyridazin-3-yl)cycloheptane-1-carboxylate
CID 103294364

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate (CID 79472710) is ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate is CCOC(=O)C1(c2nnc(C)n2CC)CCCC1.
What is the InChIKey of ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
The InChIKey is PQSDPSQQWCITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-16-10(3)14-15-11(16)13(8-6-7-9-13)12(17)18-5-2/h4-9H2,1-3H3.
What are the key properties of ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate?
ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-ethyl-5-methyl-1,2,4-triazol-3-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 79472710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).