3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid

C8H13N3O3 — CID 107410229

IUPAC3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCCC(C)C(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-3-5(2)6(7(12)13)11-4-9-10-8(11)14/h4-6H,3H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyZKEDLMSPFFUBLH-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.24
Rot. Bonds4

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

3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (PubChem CID 107410229) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
PubChem CID107410229
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
SMILESCCC(C)C(C(=O)O)n1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-3-5(2)6(7(12)13)11-4-9-10-8(11)14/h4-6H,3H2,1-2H3,(H,10,14)(H,12,13)
InChIKeyZKEDLMSPFFUBLH-UHFFFAOYSA-N
XLogP0.24
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410317
4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410220
2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410257
2-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410258
2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410261
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410263
2-cyclohexyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410276
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)acetic acid
CID 107410298
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410331
2-cyclopropyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)propanoic acid
CID 107410339
2-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410373

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The IUPAC name of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid (CID 107410229) is 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid.
What is the SMILES notation for 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The canonical SMILES for 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is CCC(C)C(C(=O)O)n1cn[nH]c1=O.
What is the InChIKey of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
The InChIKey is ZKEDLMSPFFUBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-3-5(2)6(7(12)13)11-4-9-10-8(11)14/h4-6H,3H2,1-2H3,(H,10,14)(H,12,13).
What are the key properties of 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid?
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid is sourced from PubChem (CID 107410229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).