3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

C13H17N3O2S2 — CID 8612023

IUPAC3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCCC(=O)c2cccs2)n[nH]c1=O
InChIInChI=1S/C13H17N3O2S2/c1-2-7-16-12(18)14-15-13(16)20-9-3-5-10(17)11-6-4-8-19-11/h4,6,8H,2-3,5,7,9H2,1H3,(H,14,18)
InChIKeyWLYDMIVANHZGRR-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.80
Rot. Bonds8

About 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one

3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (PubChem CID 8612023) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
PubChem CID8612023
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
SMILESCCCn1c(SCCCC(=O)c2cccs2)n[nH]c1=O
InChIInChI=1S/C13H17N3O2S2/c1-2-7-16-12(18)14-15-13(16)20-9-3-5-10(17)11-6-4-8-19-11/h4,6,8H,2-3,5,7,9H2,1H3,(H,14,18)
InChIKeyWLYDMIVANHZGRR-UHFFFAOYSA-N
XLogP2.80
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one (CID 8612023) is 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is CCCn1c(SCCCC(=O)c2cccs2)n[nH]c1=O.
What is the InChIKey of 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
The InChIKey is WLYDMIVANHZGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-7-16-12(18)14-15-13(16)20-9-3-5-10(17)11-6-4-8-19-11/h4,6,8H,2-3,5,7,9H2,1H3,(H,14,18).
What are the key properties of 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one?
3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one has a molecular weight of 311.43 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-4-thiophen-2-ylbutyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 8612023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).