2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

C8H13N3O3S — CID 60626344

IUPAC2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-3-5(6(12)13)15-8-10-9-7(14)11(8)4-2/h5H,3-4H2,1-2H3,(H,9,14)(H,12,13)
InChIKeyZTKNLRLHFPMXGY-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.55
Rot. Bonds5

About 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid

2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 60626344) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID60626344
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCC(Sc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C8H13N3O3S/c1-3-5(6(12)13)15-8-10-9-7(14)11(8)4-2/h5H,3-4H2,1-2H3,(H,9,14)(H,12,13)
InChIKeyZTKNLRLHFPMXGY-UHFFFAOYSA-N
XLogP0.55
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 60626344) is 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCC(Sc1n[nH]c(=O)n1CC)C(=O)O.
What is the InChIKey of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is ZTKNLRLHFPMXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-3-5(6(12)13)15-8-10-9-7(14)11(8)4-2/h5H,3-4H2,1-2H3,(H,9,14)(H,12,13).
What are the key properties of 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 60626344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).