ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate

C11H17N3O2 — CID 63356020

IUPACethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-2-16-11(15)10-12-9(13-14-10)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyPMFIQXNYEYWFET-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.03
Rot. Bonds3

About ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate

ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate (PubChem CID 63356020) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate
PubChem CID63356020
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Nameethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(C2CCCCC2)n1
InChIInChI=1S/C11H17N3O2/c1-2-16-11(15)10-12-9(13-14-10)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,12,13,14)
InChIKeyPMFIQXNYEYWFET-UHFFFAOYSA-N
XLogP2.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate?
The IUPAC name of ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate (CID 63356020) is ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate?
The canonical SMILES for ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate is CCOC(=O)c1n[nH]c(C2CCCCC2)n1.
What is the InChIKey of ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate?
The InChIKey is PMFIQXNYEYWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-2-16-11(15)10-12-9(13-14-10)8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,12,13,14).
What are the key properties of ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate?
ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclohexyl-1H-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 63356020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).