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

C12H21N3O2 — CID 79472529

IUPACethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc(CC)nn1C
InChIInChI=1S/C12H21N3O2/c1-5-8-9(12(16)17-7-3)11-13-10(6-2)14-15(11)4/h9H,5-8H2,1-4H3
InChIKeyHCKOHQNYBHZZOE-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.82
Rot. Bonds6

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

ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate (PubChem CID 79472529) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate
PubChem CID79472529
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate
SMILESCCCC(C(=O)OCC)c1nc(CC)nn1C
InChIInChI=1S/C12H21N3O2/c1-5-8-9(12(16)17-7-3)11-13-10(6-2)14-15(11)4/h9H,5-8H2,1-4H3
InChIKeyHCKOHQNYBHZZOE-UHFFFAOYSA-N
XLogP1.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-methyl-5-propyl-1,2,4-triazol-3-yl)butanoate
CID 79471568
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-3-phenylpropanoate
CID 79482646
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-phenylacetate
CID 79472744
ethyl 2-(2,5-dimethyl-1,2,4-triazol-3-yl)butanoate
CID 79471464
ethyl 2-(4-propyl-1,2,4-triazol-3-yl)pentanoate
CID 79472088
ethyl 3-methyl-2-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]butanoate
CID 79471684
ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate
CID 83037840
ethyl 2-(2-ethyl-1,2,4-triazol-3-yl)pentanoate
CID 79471558
6-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)heptan-2-amine
CID 65285160
1-(2-methyl-5-propyl-1,2,4-triazol-3-yl)butan-1-amine
CID 62722127
ethyl 2-ethyl-2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471919
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471366

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate?
The IUPAC name of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate (CID 79472529) is ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate.
What is the SMILES notation for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate?
The canonical SMILES for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate is CCCC(C(=O)OCC)c1nc(CC)nn1C.
What is the InChIKey of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate?
The InChIKey is HCKOHQNYBHZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-8-9(12(16)17-7-3)11-13-10(6-2)14-15(11)4/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate?
ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate has a molecular weight of 239.32 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)pentanoate is sourced from PubChem (CID 79472529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).