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

C13H23N3O2 — CID 83037840

IUPACethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1nc(CC)nc1CC
InChIInChI=1S/C13H23N3O2/c1-5-9-10(13(17)18-8-4)16-12(7-3)14-11(6-2)15-16/h10H,5-9H2,1-4H3
InChIKeyFRZFXFPTGYJKMF-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.31
Rot. Bonds7

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

ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate (PubChem CID 83037840) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate
PubChem CID83037840
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nameethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)n1nc(CC)nc1CC
InChIInChI=1S/C13H23N3O2/c1-5-9-10(13(17)18-8-4)16-12(7-3)14-11(6-2)15-16/h10H,5-9H2,1-4H3
InChIKeyFRZFXFPTGYJKMF-UHFFFAOYSA-N
XLogP2.31
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate?
The IUPAC name of ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate (CID 83037840) is ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate?
The canonical SMILES for ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate is CCCC(C(=O)OCC)n1nc(CC)nc1CC.
What is the InChIKey of ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate?
The InChIKey is FRZFXFPTGYJKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-9-10(13(17)18-8-4)16-12(7-3)14-11(6-2)15-16/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate?
ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate has a molecular weight of 253.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-diethyl-1,2,4-triazol-1-yl)pentanoate is sourced from PubChem (CID 83037840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).