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

C13H23N3O2 — CID 79472021

IUPACethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-6-13(7-2,12(17)18-8-3)11-14-10(9(4)5)15-16-11/h9H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyMAFRDZIZIGZLOS-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.55
Rot. Bonds6

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

ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate (PubChem CID 79472021) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate
PubChem CID79472021
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1n[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-6-13(7-2,12(17)18-8-3)11-14-10(9(4)5)15-16-11/h9H,6-8H2,1-5H3,(H,14,15,16)
InChIKeyMAFRDZIZIGZLOS-UHFFFAOYSA-N
XLogP2.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate (CID 79472021) is ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(CC)(CC)c1n[nH]c(C(C)C)n1.
What is the InChIKey of ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate?
The InChIKey is MAFRDZIZIGZLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-13(7-2,12(17)18-8-3)11-14-10(9(4)5)15-16-11/h9H,6-8H2,1-5H3,(H,14,15,16).
What are the key properties of ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate?
ethyl 2-ethyl-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate has a molecular weight of 253.35 g/mol, XLogP of 2.55, 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-propan-2-yl-1H-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79472021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).