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

C8H13N3O3S — CID 55208988

IUPAC3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(C)n1c(SCCC(=O)O)n[nH]c1=O
InChIInChI=1S/C8H13N3O3S/c1-5(2)11-7(14)9-10-8(11)15-4-3-6(12)13/h5H,3-4H2,1-2H3,(H,9,14)(H,12,13)
InChIKeyCPWNYNJLAWTKRU-UHFFFAOYSA-N
MW231.28 g/mol
LogP0.72
Rot. Bonds5

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

3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (PubChem CID 55208988) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
PubChem CID55208988
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
SMILESCC(C)n1c(SCCC(=O)O)n[nH]c1=O
InChIInChI=1S/C8H13N3O3S/c1-5(2)11-7(14)9-10-8(11)15-4-3-6(12)13/h5H,3-4H2,1-2H3,(H,9,14)(H,12,13)
InChIKeyCPWNYNJLAWTKRU-UHFFFAOYSA-N
XLogP0.72
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 ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The IUPAC name of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid (CID 55208988) is 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is CC(C)n1c(SCCC(=O)O)n[nH]c1=O.
What is the InChIKey of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
The InChIKey is CPWNYNJLAWTKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-5(2)11-7(14)9-10-8(11)15-4-3-6(12)13/h5H,3-4H2,1-2H3,(H,9,14)(H,12,13).
What are the key properties of 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid?
3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid has a molecular weight of 231.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 55208988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).