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

C12H21N3O2 — CID 79471825

IUPACethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1n[nH]c(CC)n1
InChIInChI=1S/C12H21N3O2/c1-5-9-13-10(15-14-9)12(6-2,7-3)11(16)17-8-4/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyGRDTZELFKBFMLF-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.99
Rot. Bonds6

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

ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471825) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
PubChem CID79471825
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1n[nH]c(CC)n1
InChIInChI=1S/C12H21N3O2/c1-5-9-13-10(15-14-9)12(6-2,7-3)11(16)17-8-4/h5-8H2,1-4H3,(H,13,14,15)
InChIKeyGRDTZELFKBFMLF-UHFFFAOYSA-N
XLogP1.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-ethyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)butanoate
CID 79472355
2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butan-1-amine
CID 115431364
ethyl 2-ethyl-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471919
ethyl 2-(2-amino-1,3-thiazol-4-yl)-2-ethylbutanoate
CID 138673569
ethyl 2-ethyl-2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butanoate
CID 79471305
ethyl 2-[3-(diethylamino)-1,2,4-oxadiazol-5-yl]-2-ethylbutanoate
CID 116808490
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-methyl-2-(2H-tetrazol-5-yl)propanoate
CID 10797568
ethyl 2-ethyl-2-(7-methyl-1H-imidazo[4,5-b]pyridin-2-yl)butanoate
CID 79471499
3-[3-(3-ethoxypentan-3-yl)-1H-1,2,4-triazol-5-yl]propan-1-amine
CID 116779606
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate (CID 79471825) is ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(CC)(CC)c1n[nH]c(CC)n1.
What is the InChIKey of ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate?
The InChIKey is GRDTZELFKBFMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-9-13-10(15-14-9)12(6-2,7-3)11(16)17-8-4/h5-8H2,1-4H3,(H,13,14,15).
What are the key properties of ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate?
ethyl 2-ethyl-2-(5-ethyl-1H-1,2,4-triazol-3-yl)butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.99, 6 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-ethyl-1H-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).