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

C13H23N3O2 — CID 79471916

IUPACethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCCc1nc(C(CC)(CC)C(=O)OCC)n[nH]1
InChIInChI=1S/C13H23N3O2/c1-5-9-10-14-11(16-15-10)13(6-2,7-3)12(17)18-8-4/h5-9H2,1-4H3,(H,14,15,16)
InChIKeyCVECEXVGWVXCGW-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.38
Rot. Bonds7

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

ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate (PubChem CID 79471916) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate
PubChem CID79471916
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate
SMILESCCCc1nc(C(CC)(CC)C(=O)OCC)n[nH]1
InChIInChI=1S/C13H23N3O2/c1-5-9-10-14-11(16-15-10)13(6-2,7-3)12(17)18-8-4/h5-9H2,1-4H3,(H,14,15,16)
InChIKeyCVECEXVGWVXCGW-UHFFFAOYSA-N
XLogP2.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate (CID 79471916) is ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate is CCCc1nc(C(CC)(CC)C(=O)OCC)n[nH]1.
What is the InChIKey of ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate?
The InChIKey is CVECEXVGWVXCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-9-10-14-11(16-15-10)13(6-2,7-3)12(17)18-8-4/h5-9H2,1-4H3,(H,14,15,16).
What are the key properties of ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate?
ethyl 2-ethyl-2-(5-propyl-1H-1,2,4-triazol-3-yl)butanoate has a molecular weight of 253.35 g/mol, XLogP of 2.38, 7 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-propyl-1H-1,2,4-triazol-3-yl)butanoate is sourced from PubChem (CID 79471916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).