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

C9H15N3O4S — CID 63099313

IUPAC2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCOC(CSc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-3-12-8(15)10-11-9(12)17-5-6(7(13)14)16-4-2/h6H,3-5H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyIDCXXMOBBZZOFQ-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.17
Rot. Bonds7

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

2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 63099313) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID63099313
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCCOC(CSc1n[nH]c(=O)n1CC)C(=O)O
InChIInChI=1S/C9H15N3O4S/c1-3-12-8(15)10-11-9(12)17-5-6(7(13)14)16-4-2/h6H,3-5H2,1-2H3,(H,10,15)(H,13,14)
InChIKeyIDCXXMOBBZZOFQ-UHFFFAOYSA-N
XLogP0.17
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 63099313) is 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CCOC(CSc1n[nH]c(=O)n1CC)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is IDCXXMOBBZZOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-3-12-8(15)10-11-9(12)17-5-6(7(13)14)16-4-2/h6H,3-5H2,1-2H3,(H,10,15)(H,13,14).
What are the key properties of 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 261.30 g/mol, XLogP of 0.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 63099313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).