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

C11H19N3O2 — CID 79471179

IUPACethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nncn1CC)C(C)C
InChIInChI=1S/C11H19N3O2/c1-5-14-7-12-13-10(14)9(8(3)4)11(15)16-6-2/h7-9H,5-6H2,1-4H3
InChIKeySVFJRTPHEAVJGF-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.60
Rot. Bonds5

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

ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate (PubChem CID 79471179) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate
PubChem CID79471179
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nameethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate
SMILESCCOC(=O)C(c1nncn1CC)C(C)C
InChIInChI=1S/C11H19N3O2/c1-5-14-7-12-13-10(14)9(8(3)4)11(15)16-6-2/h7-9H,5-6H2,1-4H3
InChIKeySVFJRTPHEAVJGF-UHFFFAOYSA-N
XLogP1.60
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The IUPAC name of ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate (CID 79471179) is ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate.
What is the SMILES notation for ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The canonical SMILES for ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate is CCOC(=O)C(c1nncn1CC)C(C)C.
What is the InChIKey of ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
The InChIKey is SVFJRTPHEAVJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-5-14-7-12-13-10(14)9(8(3)4)11(15)16-6-2/h7-9H,5-6H2,1-4H3.
What are the key properties of ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate?
ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate has a molecular weight of 225.29 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethyl-1,2,4-triazol-3-yl)-3-methylbutanoate is sourced from PubChem (CID 79471179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).