5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid

C11H19N3O3 — CID 107410334

IUPAC5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid
SMILESCC(C)C(CCC(=O)O)CCn1cn[nH]c1=O
InChIInChI=1S/C11H19N3O3/c1-8(2)9(3-4-10(15)16)5-6-14-7-12-13-11(14)17/h7-9H,3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUZZHHQQDZPWIGV-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.10
Rot. Bonds7

About 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid

5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid (PubChem CID 107410334) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid
PubChem CID107410334
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid
SMILESCC(C)C(CCC(=O)O)CCn1cn[nH]c1=O
InChIInChI=1S/C11H19N3O3/c1-8(2)9(3-4-10(15)16)5-6-14-7-12-13-11(14)17/h7-9H,3-6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyUZZHHQQDZPWIGV-UHFFFAOYSA-N
XLogP1.10
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid?
The IUPAC name of 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid (CID 107410334) is 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid.
What is the SMILES notation for 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid?
The canonical SMILES for 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid is CC(C)C(CCC(=O)O)CCn1cn[nH]c1=O.
What is the InChIKey of 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid?
The InChIKey is UZZHHQQDZPWIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(2)9(3-4-10(15)16)5-6-14-7-12-13-11(14)17/h7-9H,3-6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid?
5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid is sourced from PubChem (CID 107410334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).