4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid

C9H15N3O3 — CID 107410331

IUPAC4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESCC(CCC(=O)O)CCn1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-7(2-3-8(13)14)4-5-12-6-10-11-9(12)15/h6-7H,2-5H2,1H3,(H,11,15)(H,13,14)
InChIKeyWUNWWIKULNGHFX-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.46
Rot. Bonds6

About 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid

4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (PubChem CID 107410331) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
PubChem CID107410331
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
SMILESCC(CCC(=O)O)CCn1cn[nH]c1=O
InChIInChI=1S/C9H15N3O3/c1-7(2-3-8(13)14)4-5-12-6-10-11-9(12)15/h6-7H,2-5H2,1H3,(H,11,15)(H,13,14)
InChIKeyWUNWWIKULNGHFX-UHFFFAOYSA-N
XLogP0.46
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The IUPAC name of 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid (CID 107410331) is 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid.
What is the SMILES notation for 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The canonical SMILES for 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is CC(CCC(=O)O)CCn1cn[nH]c1=O.
What is the InChIKey of 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
The InChIKey is WUNWWIKULNGHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-7(2-3-8(13)14)4-5-12-6-10-11-9(12)15/h6-7H,2-5H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid?
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid is sourced from PubChem (CID 107410331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).