ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

C13H21N3O2 — CID 95142058

IUPACethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)[C@@H](c1n[nH]c(C)n1)C1CCCCC1
InChIInChI=1S/C13H21N3O2/c1-3-18-13(17)11(10-7-5-4-6-8-10)12-14-9(2)15-16-12/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t11-/m1/s1
InChIKeyFSIRALSCBXKCJG-LLVKDONJSA-N
MW251.33 g/mol
LogP2.34
Rot. Bonds4

About ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate

ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (PubChem CID 95142058) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
PubChem CID95142058
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate
SMILESCCOC(=O)[C@@H](c1n[nH]c(C)n1)C1CCCCC1
InChIInChI=1S/C13H21N3O2/c1-3-18-13(17)11(10-7-5-4-6-8-10)12-14-9(2)15-16-12/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t11-/m1/s1
InChIKeyFSIRALSCBXKCJG-LLVKDONJSA-N
XLogP2.34
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The IUPAC name of ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate (CID 95142058) is ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The canonical SMILES for ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is CCOC(=O)[C@@H](c1n[nH]c(C)n1)C1CCCCC1.
What is the InChIKey of ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
The InChIKey is FSIRALSCBXKCJG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-3-18-13(17)11(10-7-5-4-6-8-10)12-14-9(2)15-16-12/h10-11H,3-8H2,1-2H3,(H,14,15,16)/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate?
ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate has a molecular weight of 251.33 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyclohexyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)acetate is sourced from PubChem (CID 95142058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).