ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate

C11H17N3O2 — CID 63381601

IUPACethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-2-16-11(15)10-12-9(13-14-10)7-8-5-3-4-6-8/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyXYXICUCEUKXTBC-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.71
Rot. Bonds4

About ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate

ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63381601) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate
PubChem CID63381601
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nameethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(CC2CCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-2-16-11(15)10-12-9(13-14-10)7-8-5-3-4-6-8/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyXYXICUCEUKXTBC-UHFFFAOYSA-N
XLogP1.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate (CID 63381601) is ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(CC2CCCC2)n1.
What is the InChIKey of ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is XYXICUCEUKXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-16-11(15)10-12-9(13-14-10)7-8-5-3-4-6-8/h8H,2-7H2,1H3,(H,12,13,14).
What are the key properties of ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopentylmethyl)-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63381601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).