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

C10H17N3O3 — CID 107410351

IUPAC2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
SMILESCC(CCCC(C)n1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-7(9(14)15)4-3-5-8(2)13-6-11-12-10(13)16/h6-8H,3-5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyBARTVVGJRAGMLQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP1.02
Rot. Bonds6

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

2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid (PubChem CID 107410351) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
PubChem CID107410351
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid
SMILESCC(CCCC(C)n1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-7(9(14)15)4-3-5-8(2)13-6-11-12-10(13)16/h6-8H,3-5H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyBARTVVGJRAGMLQ-UHFFFAOYSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
The IUPAC name of 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid (CID 107410351) is 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
The canonical SMILES for 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid is CC(CCCC(C)n1cn[nH]c1=O)C(=O)O.
What is the InChIKey of 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
The InChIKey is BARTVVGJRAGMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(9(14)15)4-3-5-8(2)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 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid?
2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid has a molecular weight of 227.26 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)heptanoic acid is sourced from PubChem (CID 107410351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).