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

C9H15N3O3 — CID 107410378

IUPAC4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
SMILESCC(C)CC(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-6(2)3-7(8(13)14)4-12-5-10-11-9(12)15/h5-7H,3-4H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyFMHNCTOYQWYPTD-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.32
Rot. Bonds5

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

4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid (PubChem CID 107410378) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
PubChem CID107410378
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
SMILESCC(C)CC(Cn1cn[nH]c1=O)C(=O)O
InChIInChI=1S/C9H15N3O3/c1-6(2)3-7(8(13)14)4-12-5-10-11-9(12)15/h5-7H,3-4H2,1-2H3,(H,11,15)(H,13,14)
InChIKeyFMHNCTOYQWYPTD-UHFFFAOYSA-N
XLogP0.32
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410211
4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
4-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410292
4-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410331
4-ethyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410332
4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]heptanoic acid
CID 107410333
5-methyl-4-[2-(5-oxo-1H-1,2,4-triazol-4-yl)ethyl]hexanoic acid
CID 107410334
2-(5-oxo-1H-1,2,4-triazol-4-yl)cyclopentane-1-carboxylic acid
CID 107410343
3-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410346
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]butanoic acid
CID 107410347
2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
CID 107410348
4,4-dimethyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)hexanoic acid
CID 107410350

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid (CID 107410378) is 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid is CC(C)CC(Cn1cn[nH]c1=O)C(=O)O.
What is the InChIKey of 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
The InChIKey is FMHNCTOYQWYPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-6(2)3-7(8(13)14)4-12-5-10-11-9(12)15/h5-7H,3-4H2,1-2H3,(H,11,15)(H,13,14).
What are the key properties of 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid is sourced from PubChem (CID 107410378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).