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

C11H19N3O3 — CID 107410333

IUPAC4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCn1cn[nH]c1=O
InChIInChI=1S/C11H19N3O3/c1-2-3-9(4-5-10(15)16)6-7-14-8-12-13-11(14)17/h8-9H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyAQVSRPXFPRXWOH-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.24
Rot. Bonds8

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

4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid (PubChem CID 107410333) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
PubChem CID107410333
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
SMILESCCCC(CCC(=O)O)CCn1cn[nH]c1=O
InChIInChI=1S/C11H19N3O3/c1-2-3-9(4-5-10(15)16)6-7-14-8-12-13-11(14)17/h8-9H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyAQVSRPXFPRXWOH-UHFFFAOYSA-N
XLogP1.24
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid (CID 107410333) is 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid is CCCC(CCC(=O)O)CCn1cn[nH]c1=O.
What is the InChIKey of 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid?
The InChIKey is AQVSRPXFPRXWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-2-3-9(4-5-10(15)16)6-7-14-8-12-13-11(14)17/h8-9H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid?
4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid is sourced from PubChem (CID 107410333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).