ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate

C11H19N3O2 — CID 79472355

IUPACethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1n[nH]c(C)n1
InChIInChI=1S/C11H19N3O2/c1-5-11(6-2,10(15)16-7-3)9-12-8(4)13-14-9/h5-7H2,1-4H3,(H,12,13,14)
InChIKeyLHICJGZSQJPFIJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.73
Rot. Bonds5

About ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate

ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate (PubChem CID 79472355) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
PubChem CID79472355
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1n[nH]c(C)n1
InChIInChI=1S/C11H19N3O2/c1-5-11(6-2,10(15)16-7-3)9-12-8(4)13-14-9/h5-7H2,1-4H3,(H,12,13,14)
InChIKeyLHICJGZSQJPFIJ-UHFFFAOYSA-N
XLogP1.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79471825
2-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)propanoic acid
CID 18739550
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-oxoacetate
CID 110471089
ethyl N-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl]carbamate
CID 114464548
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylbutanoate
CID 138673569
diethyl 2-[4,6-bis(1,3-diethoxy-2-nitro-1,3-dioxopropan-2-yl)-1,3,5-triazin-2-yl]-2-nitropropanedioate
CID 3094627
ethyl 2-ethyl-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471919
ethyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 45133345
2-ethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)acetamide
CID 78927633
4-amino-2-(5-methyl-1H-1,2,4-triazol-3-yl)butan-2-ol
CID 82412423
ethyl 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
CID 116808490
ethyl 2-ethyl-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79471305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate (CID 79472355) is ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(CC)(CC)c1n[nH]c(C)n1.
What is the InChIKey of ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
The InChIKey is LHICJGZSQJPFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-11(6-2,10(15)16-7-3)9-12-8(4)13-14-9/h5-7H2,1-4H3,(H,12,13,14).
What are the key properties of ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate?
ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate has a molecular weight of 225.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79472355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).