4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one

C11H19N3O2S — CID 47152539

IUPAC4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCCCC(C)=O)n[nH]c1=O
InChIInChI=1S/C11H19N3O2S/c1-3-4-7-14-10(16)12-13-11(14)17-8-5-6-9(2)15/h3-8H2,1-2H3,(H,12,16)
InChIKeyZAZIGZOGGWSVRA-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.83
Rot. Bonds8

About 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one

4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one (PubChem CID 47152539) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one
PubChem CID47152539
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one
SMILESCCCCn1c(SCCCC(C)=O)n[nH]c1=O
InChIInChI=1S/C11H19N3O2S/c1-3-4-7-14-10(16)12-13-11(14)17-8-5-6-9(2)15/h3-8H2,1-2H3,(H,12,16)
InChIKeyZAZIGZOGGWSVRA-UHFFFAOYSA-N
XLogP1.83
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.83
H-Bond Donors ≤ 51
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-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one (CID 47152539) is 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one is CCCCn1c(SCCCC(C)=O)n[nH]c1=O.
What is the InChIKey of 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one?
The InChIKey is ZAZIGZOGGWSVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-3-4-7-14-10(16)12-13-11(14)17-8-5-6-9(2)15/h3-8H2,1-2H3,(H,12,16).
What are the key properties of 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one?
4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one has a molecular weight of 257.36 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-(4-oxopentylsulfanyl)-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47152539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).