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

C12H21N3O2 — CID 79471220

IUPACethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1nncn1CC
InChIInChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17-8-4)10-14-13-9-15(10)7-3/h9H,5-8H2,1-4H3
InChIKeySQXMDIZBLKCMBL-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.92
Rot. Bonds6

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

ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471220) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate
PubChem CID79471220
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate
SMILESCCOC(=O)C(CC)(CC)c1nncn1CC
InChIInChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17-8-4)10-14-13-9-15(10)7-3/h9H,5-8H2,1-4H3
InChIKeySQXMDIZBLKCMBL-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-ethyl-2-(4-ethyl-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-(4-ethyl-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate (CID 79471220) is ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate is CCOC(=O)C(CC)(CC)c1nncn1CC.
What is the InChIKey of ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate?
The InChIKey is SQXMDIZBLKCMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-5-12(6-2,11(16)17-8-4)10-14-13-9-15(10)7-3/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate?
ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate has a molecular weight of 239.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-2-(4-ethyl-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).