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

C8H13N3O3 — CID 107410384

IUPAC3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-2-6(3-7(12)13)4-11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyWUWXNQSZGNBTPH-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.07
Rot. Bonds5

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

3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid (PubChem CID 107410384) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
PubChem CID107410384
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid
SMILESCCC(CC(=O)O)Cn1cn[nH]c1=O
InChIInChI=1S/C8H13N3O3/c1-2-6(3-7(12)13)4-11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13)
InChIKeyWUWXNQSZGNBTPH-UHFFFAOYSA-N
XLogP0.07
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid with MolForge

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Related Compounds

4-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410217
4-(5-oxo-1H-1,2,4-triazol-4-yl)butanoic acid
CID 107410224
3-methyl-2-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410229
4-methyl-4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410292
4-(5-oxo-1H-1,2,4-triazol-4-yl)pentanoic acid
CID 107410326
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
The IUPAC name of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid (CID 107410384) is 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid.
What is the SMILES notation for 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
The canonical SMILES for 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid is CCC(CC(=O)O)Cn1cn[nH]c1=O.
What is the InChIKey of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
The InChIKey is WUWXNQSZGNBTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-2-6(3-7(12)13)4-11-5-9-10-8(11)14/h5-6H,2-4H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid?
3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-1H-1,2,4-triazol-4-yl)methyl]pentanoic acid is sourced from PubChem (CID 107410384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).