5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid

C10H17N3O3 — CID 107410355

IUPAC5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)Cn1cn[nH]c1=O
InChIInChI=1S/C10H17N3O3/c1-7(2)3-8(4-9(14)15)5-13-6-11-12-10(13)16/h6-8H,3-5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyXQPOMRYLZOWHBX-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.71
Rot. Bonds6

About 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid

5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid (PubChem CID 107410355) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid
PubChem CID107410355
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid
SMILESCC(C)CC(CC(=O)O)Cn1cn[nH]c1=O
InChIInChI=1S/C10H17N3O3/c1-7(2)3-8(4-9(14)15)5-13-6-11-12-10(13)16/h6-8H,3-5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyXQPOMRYLZOWHBX-UHFFFAOYSA-N
XLogP0.71
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid?
The IUPAC name of 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid (CID 107410355) is 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid.
What is the SMILES notation for 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid?
The canonical SMILES for 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid is CC(C)CC(CC(=O)O)Cn1cn[nH]c1=O.
What is the InChIKey of 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid?
The InChIKey is XQPOMRYLZOWHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(2)3-8(4-9(14)15)5-13-6-11-12-10(13)16/h6-8H,3-5H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid?
5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]hexanoic acid is sourced from PubChem (CID 107410355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).