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

C9H15N3O3S — CID 62032754

IUPAC4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SCCCC(=O)O)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-2-5-12-8(15)10-11-9(12)16-6-3-4-7(13)14/h2-6H2,1H3,(H,10,15)(H,13,14)
InChIKeyHYPGWUQKVODZLY-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.94
Rot. Bonds7

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

4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (PubChem CID 62032754) has the molecular formula C9H15N3O3S and a molecular weight of 245.30 g/mol. Its IUPAC name is 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
PubChem CID62032754
Molecular FormulaC9H15N3O3S
Molecular Weight245.30 g/mol
Exact Mass245.08
IUPAC Name4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
SMILESCCCn1c(SCCCC(=O)O)n[nH]c1=O
InChIInChI=1S/C9H15N3O3S/c1-2-5-12-8(15)10-11-9(12)16-6-3-4-7(13)14/h2-6H2,1H3,(H,10,15)(H,13,14)
InChIKeyHYPGWUQKVODZLY-UHFFFAOYSA-N
XLogP0.94
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The IUPAC name of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid (CID 62032754) is 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid.
What is the SMILES notation for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The canonical SMILES for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is CCCn1c(SCCCC(=O)O)n[nH]c1=O.
What is the InChIKey of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
The InChIKey is HYPGWUQKVODZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S/c1-2-5-12-8(15)10-11-9(12)16-6-3-4-7(13)14/h2-6H2,1H3,(H,10,15)(H,13,14).
What are the key properties of 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid?
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid has a molecular weight of 245.30 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid is sourced from PubChem (CID 62032754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).