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

C10H17N3O3S — CID 55210943

IUPAC5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SCCCCC(=O)O)n[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-2-6-13-9(16)11-12-10(13)17-7-4-3-5-8(14)15/h2-7H2,1H3,(H,11,16)(H,14,15)
InChIKeyAYAQTWDWHVRHJK-UHFFFAOYSA-N
MW259.33 g/mol
LogP1.33
Rot. Bonds8

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

5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (PubChem CID 55210943) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.

Molecular Properties

Compound Name5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
PubChem CID55210943
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid
SMILESCCCn1c(SCCCCC(=O)O)n[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-2-6-13-9(16)11-12-10(13)17-7-4-3-5-8(14)15/h2-7H2,1H3,(H,11,16)(H,14,15)
InChIKeyAYAQTWDWHVRHJK-UHFFFAOYSA-N
XLogP1.33
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.33
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 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The IUPAC name of 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid (CID 55210943) is 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid.
What is the SMILES notation for 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The canonical SMILES for 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is CCCn1c(SCCCCC(=O)O)n[nH]c1=O.
What is the InChIKey of 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
The InChIKey is AYAQTWDWHVRHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-2-6-13-9(16)11-12-10(13)17-7-4-3-5-8(14)15/h2-7H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid?
5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid has a molecular weight of 259.33 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pentanoic acid is sourced from PubChem (CID 55210943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).